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CAS 1005584-44-0 2-(4-BROMO-5-METHYL-3-TRIFLUOROMETHYL-PYRAZOL-1-YL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 1005584-44-0

2-(4-BROMO-5-METHYL-3-TRIFLUOROMETHYL-PYRAZOL-1-YL)-PROPIONIC ACID

  • Product code: SSC-001161
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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: ＞95%
  • 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 1005584-44-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1005584-44-0 / 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid

2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid | 2-(4-bromo-5-methyl-3-(trifluoromethyl)-1h-pyrazol-1-yl)propanoic acid | MFCD03419689

Standard CAS: 1005584-44-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1005584-44-0
Multi CAS
No
Molecular Formula
C8H8BrF3N2O2
Molecular Weight
301.060000
Exact Mass
299.972120
SMILES
CC1=C(C(=NN1C(C)C(=O)O)C(F)(F)F)Br
InChI
InChI=1S/C8H8BrF3N2O2/c1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h4H,1-2H3,(H,15,16)
InChIKey
DJOJMQVILNQNNZ-UHFFFAOYSA-N
Synonyms
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid 2-(4-bromo-5-methyl-3-(trifluoromethyl)-1h-pyrazol-1-yl)propanoic acid MFCD03419689 2-(4-Bromo-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-propionic acid 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.01
TPSA
55.12

LogP / Solubility

WLOGP
2.62
MLOGP
2.32
XLogP3
2.3
Consensus LogP
2.41
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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