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CAS 1002034-26-5 1-DIFLUOROMETHYL-3-NITRO-1H-PYRAZOLE molecular structure lightbox
CAS RN: 1002034-26-5

1-DIFLUOROMETHYL-3-NITRO-1H-PYRAZOLE

  • Product code: SSC-000635
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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 1002034-26-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1002034-26-5 / 1-(difluoromethyl)-3-nitropyrazole

1-(difluoromethyl)-3-nitro-1H-pyrazole | 1-Difluoromethyl-3-nitro-1H-pyrazole | 1-(difluoromethyl)-3-nitropyrazole

Standard CAS: 1002034-26-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1002034-26-5
Multi CAS
No
Molecular Formula
C4H3F2N3O2
Molecular Weight
163.080000
Exact Mass
163.019333
SMILES
C1=CN(N=C1[N+](=O)[O-])C(F)F
InChI
InChI=1S/C4H3F2N3O2/c5-4(6)8-2-1-3(7-8)9(10)11/h1-2,4H
InChIKey
OIAZJYJFYCOXQL-UHFFFAOYSA-N
Synonyms
1-(difluoromethyl)-3-nitro-1H-pyrazole 1-Difluoromethyl-3-nitro-1H-pyrazole 1-(difluoromethyl)-3-nitropyrazole MFCD04967410 1-(difluoromethyl)-3-nitro-pyrazole

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
30.13
TPSA
60.96

LogP / Solubility

WLOGP
1.19
MLOGP
1.04
XLogP3
1.2
Consensus LogP
1.14
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
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)
-2.87

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

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