1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C31H35N5O3 — CID 126754577

IUPAC1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
SMILESCc1c(O[C@@H](C)C2CCCCC2)cccc1-c1cccc(-n2ncc(C(=O)O)c2C2CC2c2cn(C)nn2)c1
InChIInChI=1S/C31H35N5O3/c1-19-24(13-8-14-29(19)39-20(2)21-9-5-4-6-10-21)22-11-7-12-23(15-22)36-30(27(17-32-36)31(37)38)26-16-25(26)28-18-35(3)34-33-28/h7-8,11-15,17-18,20-21,25-26H,4-6,9-10,16H2,1-3H3,(H,37,38)/t20-,25?,26?/m0/s1
InChIKeyJXRVEUPBEIPTIO-WOEOTAOXSA-N
MW525.65 g/mol
LogP6.29
Rot. Bonds8

About 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 126754577) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
PubChem CID126754577
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
SMILESCc1c(O[C@@H](C)C2CCCCC2)cccc1-c1cccc(-n2ncc(C(=O)O)c2C2CC2c2cn(C)nn2)c1
InChIInChI=1S/C31H35N5O3/c1-19-24(13-8-14-29(19)39-20(2)21-9-5-4-6-10-21)22-11-7-12-23(15-22)36-30(27(17-32-36)31(37)38)26-16-25(26)28-18-35(3)34-33-28/h7-8,11-15,17-18,20-21,25-26H,4-6,9-10,16H2,1-3H3,(H,37,38)/t20-,25?,26?/m0/s1
InChIKeyJXRVEUPBEIPTIO-WOEOTAOXSA-N
XLogP6.29
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 126754577) is 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is Cc1c(O[C@@H](C)C2CCCCC2)cccc1-c1cccc(-n2ncc(C(=O)O)c2C2CC2c2cn(C)nn2)c1.
What is the InChIKey of 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is JXRVEUPBEIPTIO-WOEOTAOXSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-19-24(13-8-14-29(19)39-20(2)21-9-5-4-6-10-21)22-11-7-12-23(15-22)36-30(27(17-32-36)31(37)38)26-16-25(26)28-18-35(3)34-33-28/h7-8,11-15,17-18,20-21,25-26H,4-6,9-10,16H2,1-3H3,(H,37,38)/t20-,25?,26?/m0/s1.
What are the key properties of 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 525.65 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).