CAS RN: 1004192-86-2
1-(3,5-DIMETHYL-PYRAZOL-1-YLMETHYL)-1 H-PYRAZOLE-3-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260513 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1004192-86-2
- Purity/Analytical Methods: >99.0%
1004192-86-2 / 1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxylic acid
1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid | 1-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)-1H-pyrazole-3-carboxylic acid | MFCD04967757
Basic Information
CAS
1004192-86-2
Multi CAS
No
Molecular Formula
C10H12N4O2
Molecular Weight
220.230000
Exact Mass
220.096026
SMILES
CC1=CC(=NN1CN2C=CC(=N2)C(=O)O)C
InChI
InChI=1S/C10H12N4O2/c1-7-5-8(2)14(11-7)6-13-4-3-9(12-13)10(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKey
QRXKQVJOVFCIDQ-UHFFFAOYSA-N
Synonyms
1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
1-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)-1H-pyrazole-3-carboxylic acid
MFCD04967757
1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxylic Acid
1-(3,5-Dimethyl-pyrazol-1-ylmethyl)-1 H -pyrazole-3-carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
56.29
TPSA
72.94
LogP / Solubility
WLOGP
0.9
MLOGP
0.79
XLogP3
1
Consensus LogP
0.9
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately 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)
-3.42
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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