2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C32H29N3O2S — CID 166971238

IUPAC2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(Cc2c(CC3CC3)nn(-c3nc(C(=O)O)cs3)c2-c2cccc(-c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C32H29N3O2S/c1-20-6-10-22(11-7-20)16-27-28(17-23-12-13-23)34-35(32-33-29(19-38-32)31(36)37)30(27)26-5-3-4-25(18-26)24-14-8-21(2)9-15-24/h3-11,14-15,18-19,23H,12-13,16-17H2,1-2H3,(H,36,37)
InChIKeySOSMZJUTWGAZCN-UHFFFAOYSA-N
MW519.67 g/mol
LogP7.52
Rot. Bonds8

About 2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 166971238) has the molecular formula C32H29N3O2S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID166971238
Molecular FormulaC32H29N3O2S
Molecular Weight519.67 g/mol
Exact Mass519.20
IUPAC Name2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(Cc2c(CC3CC3)nn(-c3nc(C(=O)O)cs3)c2-c2cccc(-c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C32H29N3O2S/c1-20-6-10-22(11-7-20)16-27-28(17-23-12-13-23)34-35(32-33-29(19-38-32)31(36)37)30(27)26-5-3-4-25(18-26)24-14-8-21(2)9-15-24/h3-11,14-15,18-19,23H,12-13,16-17H2,1-2H3,(H,36,37)
InChIKeySOSMZJUTWGAZCN-UHFFFAOYSA-N
XLogP7.52
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 166971238) is 2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(Cc2c(CC3CC3)nn(-c3nc(C(=O)O)cs3)c2-c2cccc(-c3ccc(C)cc3)c2)cc1.
What is the InChIKey of 2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SOSMZJUTWGAZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O2S/c1-20-6-10-22(11-7-20)16-27-28(17-23-12-13-23)34-35(32-33-29(19-38-32)31(36)37)30(27)26-5-3-4-25(18-26)24-14-8-21(2)9-15-24/h3-11,14-15,18-19,23H,12-13,16-17H2,1-2H3,(H,36,37).
What are the key properties of 2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 519.67 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-5-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 166971238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).