2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-5-methyl-4-phenyl-1,3-thiazole

C27H22ClN3S — CID 19587292

IUPAC2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-5-methyl-4-phenyl-1,3-thiazole
SMILESCc1ccc(-c2nn(-c3nc(-c4ccccc4)c(C)s3)c(-c3ccc(C)cc3)c2Cl)cc1
InChIInChI=1S/C27H22ClN3S/c1-17-9-13-21(14-10-17)25-23(28)26(22-15-11-18(2)12-16-22)31(30-25)27-29-24(19(3)32-27)20-7-5-4-6-8-20/h4-16H,1-3H3
InChIKeyJGAGGJSRISOTRX-UHFFFAOYSA-N
MW456.01 g/mol
LogP7.91
Rot. Bonds4

About 2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-5-methyl-4-phenyl-1,3-thiazole

2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-5-methyl-4-phenyl-1,3-thiazole (PubChem CID 19587292) has the molecular formula C27H22ClN3S and a molecular weight of 456.01 g/mol. Its IUPAC name is 2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-5-methyl-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-5-methyl-4-phenyl-1,3-thiazole
PubChem CID19587292
Molecular FormulaC27H22ClN3S
Molecular Weight456.01 g/mol
Exact Mass455.12
IUPAC Name2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-5-methyl-4-phenyl-1,3-thiazole
SMILESCc1ccc(-c2nn(-c3nc(-c4ccccc4)c(C)s3)c(-c3ccc(C)cc3)c2Cl)cc1
InChIInChI=1S/C27H22ClN3S/c1-17-9-13-21(14-10-17)25-23(28)26(22-15-11-18(2)12-16-22)31(30-25)27-29-24(19(3)32-27)20-7-5-4-6-8-20/h4-16H,1-3H3
InChIKeyJGAGGJSRISOTRX-UHFFFAOYSA-N
XLogP7.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-5-methyl-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-5-methyl-4-phenyl-1,3-thiazole (CID 19587292) is 2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-5-methyl-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-5-methyl-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-5-methyl-4-phenyl-1,3-thiazole is Cc1ccc(-c2nn(-c3nc(-c4ccccc4)c(C)s3)c(-c3ccc(C)cc3)c2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-5-methyl-4-phenyl-1,3-thiazole?
The InChIKey is JGAGGJSRISOTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3S/c1-17-9-13-21(14-10-17)25-23(28)26(22-15-11-18(2)12-16-22)31(30-25)27-29-24(19(3)32-27)20-7-5-4-6-8-20/h4-16H,1-3H3.
What are the key properties of 2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-5-methyl-4-phenyl-1,3-thiazole?
2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-5-methyl-4-phenyl-1,3-thiazole has a molecular weight of 456.01 g/mol, XLogP of 7.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-5-methyl-4-phenyl-1,3-thiazole is sourced from PubChem (CID 19587292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).