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CAS 1001020-14-9 3-TRIFLUOROMETHYL-1H-PYRAZOLE-4-CARBALDEHYDE molecular structure lightbox
CAS RN: 1001020-14-9

3-TRIFLUOROMETHYL-1H-PYRAZOLE-4-CARBALDEHYDE

  • Product code: SSC-000434
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1001020-14-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

1001020-14-9 / 5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

3-(Trifluoromethyl)-1H-pyrazole-4-carbaldehyde | RefChem:496331 | 833-160-2

Standard CAS: 1001020-14-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1001020-14-9
Multi CAS
Yes
Molecular Formula
C5H3F3N2O
Molecular Weight
164.090000
Exact Mass
164.019747
SMILES
C1=NNC(=C1C=O)C(F)(F)F
InChI
InChI=1S/C5H3F3N2O/c6-5(7,8)4-3(2-11)1-9-10-4/h1-2H,(H,9,10)
InChIKey
SDTPLGPGUPPHCY-UHFFFAOYSA-N
Synonyms
3-(Trifluoromethyl)-1H-pyrazole-4-carbaldehyde RefChem:496331 833-160-2 1001020-14-9 5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
28.98
TPSA
45.75

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
0.6
Consensus LogP
0.98
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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