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CAS 1186663-21-7 4-Fluoro-5-(1H-pyrazol-1-yl)-2-nitrobenzoic Acid molecular structure lightbox
CAS RN: 1186663-21-7

4-Fluoro-5-(1H-pyrazol-1-yl)-2-nitrobenzoic Acid

  • Product code: SSC-018567
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1186663-21-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 2 In Stock Beijing Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

1186663-21-7 / 4-fluoro-2-nitro-5-pyrazol-1-ylbenzoic acid

4-Fluoro-5-(1-pyrazolyl)-2-nitrobenzoic Acid | 4-Fluoro-2-nitro-5-(1H-pyrazol-1-yl)benzoic acid | 4-FLUORO-5-(1H-PYRAZOL-1-YL)-2-NITROBENZOIC ACID

Standard CAS: 1186663-21-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1186663-21-7
Multi CAS
No
Molecular Formula
C10H6FN3O4
Molecular Weight
251.170000
Exact Mass
251.034234
SMILES
C1=CN(N=C1)C2=C(C=C(C(=C2)C(=O)O)[N+](=O)[O-])F
InChI
InChI=1S/C10H6FN3O4/c11-7-5-8(14(17)18)6(10(15)16)4-9(7)13-3-1-2-12-13/h1-5H,(H,15,16)
InChIKey
XYFAPGQLTCVZOK-UHFFFAOYSA-N
Synonyms
4-Fluoro-5-(1-pyrazolyl)-2-nitrobenzoic Acid 4-Fluoro-2-nitro-5-(1H-pyrazol-1-yl)benzoic acid 4-FLUORO-5-(1H-PYRAZOL-1-YL)-2-NITROBENZOIC ACID MFCD11656824 4-fluoro-2-nitro-5-pyrazol-1-ylbenzoic acid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
57.14
TPSA
98.26

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
1.3
Consensus LogP
1.45
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

Drug-likeness / Medicinal Chemistry

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

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