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CAS 1171972-67-0 3-(1,3-dimethyl-1H-pyrazol-4-yl)-5-methylisoxazole-4-carboxylic acid molecular structure lightbox
CAS RN: 1171972-67-0

3-(1,3-dimethyl-1H-pyrazol-4-yl)-5-methylisoxazole-4-carboxylic acid

  • Product code: SSC-017070
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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 1171972-67-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1171972-67-0 / 3-(1,3-dimethylpyrazol-4-yl)-5-methyl-1,2-oxazole-4-carboxylic acid

3-(1,3-dimethyl-1H-pyrazol-4-yl)-5-methylisoxazole-4-carboxylic acid | MFCD12027175 | 3-(1,3-dimethylpyrazol-4-yl)-5-methyl-1,2-oxazole-4-carboxylic acid

Standard CAS: 1171972-67-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1171972-67-0
Multi CAS
No
Molecular Formula
C10H11N3O3
Molecular Weight
221.210000
Exact Mass
221.080041
SMILES
CC1=C(C(=NO1)C2=CN(N=C2C)C)C(=O)O
InChI
InChI=1S/C10H11N3O3/c1-5-7(4-13(3)11-5)9-8(10(14)15)6(2)16-12-9/h4H,1-3H3,(H,14,15)
InChIKey
UHDVDKQSBPUIIS-UHFFFAOYSA-N
Synonyms
3-(1,3-dimethyl-1H-pyrazol-4-yl)-5-methylisoxazole-4-carboxylic acid MFCD12027175 3-(1,3-dimethylpyrazol-4-yl)-5-methyl-1,2-oxazole-4-carboxylic acid 3-(1,3-dimethyl-1H-pyrazol-4-yl)-5-methyl-1,2-oxazole-4-carboxylic acid DTXSID00649271

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
55.14
TPSA
81.15

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
0.7
Consensus LogP
1.11
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately 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)
-3.08

Drug-likeness / Medicinal Chemistry

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

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