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CAS 1006451-86-0 3-amino-4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid molecular structure lightbox
CAS RN: 1006451-86-0

3-amino-4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid

  • Product code: SSC-001289
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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 1006451-86-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1006451-86-0 / 3-amino-4-chloro-1-methylpyrazole-5-carboxylic acid

3-AMINO-4-CHLORO-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID | MFCD06805289 | 5-amino-4-chloro-2-methylpyrazole-3-carboxylic acid

Standard CAS: 1006451-86-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1006451-86-0
Multi CAS
No
Molecular Formula
C5H6ClN3O2
Molecular Weight
175.570000
Exact Mass
175.014854
SMILES
CN1C(=C(C(=N1)N)Cl)C(=O)O
InChI
InChI=1S/C5H6ClN3O2/c1-9-3(5(10)11)2(6)4(7)8-9/h1H3,(H2,7,8)(H,10,11)
InChIKey
FKLBITCNEZKXJD-UHFFFAOYSA-N
Synonyms
3-AMINO-4-CHLORO-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID MFCD06805289 5-amino-4-chloro-2-methylpyrazole-3-carboxylic acid 3-amino-4-chloro-1-methylpyrazole-5-carboxylic acid GQB45186

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
39.59
TPSA
81.14

LogP / Solubility

WLOGP
0.35
MLOGP
0.31
XLogP3
0.4
Consensus LogP
0.35
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.54

Drug-likeness / Medicinal Chemistry

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

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