![CAS 2413286-32-3 1H-Pyrazole-4-carboxamide, 5-amino-N-[[4-[[(3-cyclohexylpropyl)amino]carbonyl]phenyl]methyl]-1-phenyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2413286-32-3.gif)
CAS RN: 2413286-32-3
1H-Pyrazole-4-carboxamide, 5-amino-N-[[4-[[(3-cyclohexylpropyl)amino]carbonyl]phenyl]methyl]-1-phenyl-
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- Product code: starshine_CAS2413286-32-3
- Purity/Analytical Methods: >99.0%
2413286-32-3 / 5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide
Basic Information
CAS
2413286-32-3
Multi CAS
No
Molecular Formula
C27H33N5O2
Molecular Weight
459.600000
Exact Mass
459.263425
SMILES
C1CCC(CC1)CCCNC(=O)C2=CC=C(C=C2)CNC(=O)C3=C(N(N=C3)C4=CC=CC=C4)N
InChI
InChI=1S/C27H33N5O2/c28-25-24(19-31-32(25)23-11-5-2-6-12-23)27(34)30-18-21-13-15-22(16-14-21)26(33)29-17-7-10-20-8-3-1-4-9-20/h2,5-6,11-16,19-20H,1,3-4,7-10,17-18,28H2,(H,29,33)(H,30,34)
InChIKey
HXNUFFCHRIWTRZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
17
Fraction Csp3
0.37
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
133.73
TPSA
102.04
LogP / Solubility
WLOGP
4.47
MLOGP
3.97
XLogP3
5.6
Consensus LogP
4.68
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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