N-(4-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide

C30H28N4OS — CID 162669271

IUPACN-(4-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
SMILESCCCCc1ccc(NC(=O)c2cc(-c3sc(-c4ccc(-c5ccccc5)cc4)nc3C)[nH]n2)cc1
InChIInChI=1S/C30H28N4OS/c1-3-4-8-21-11-17-25(18-12-21)32-29(35)27-19-26(33-34-27)28-20(2)31-30(36-28)24-15-13-23(14-16-24)22-9-6-5-7-10-22/h5-7,9-19H,3-4,8H2,1-2H3,(H,32,35)(H,33,34)
InChIKeyFPGQSYLGQNJIHD-UHFFFAOYSA-N
MW492.65 g/mol
LogP7.77
Rot. Bonds8

About N-(4-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide

N-(4-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide (PubChem CID 162669271) has the molecular formula C30H28N4OS and a molecular weight of 492.65 g/mol. Its IUPAC name is N-(4-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
PubChem CID162669271
Molecular FormulaC30H28N4OS
Molecular Weight492.65 g/mol
Exact Mass492.20
IUPAC NameN-(4-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
SMILESCCCCc1ccc(NC(=O)c2cc(-c3sc(-c4ccc(-c5ccccc5)cc4)nc3C)[nH]n2)cc1
InChIInChI=1S/C30H28N4OS/c1-3-4-8-21-11-17-25(18-12-21)32-29(35)27-19-26(33-34-27)28-20(2)31-30(36-28)24-15-13-23(14-16-24)22-9-6-5-7-10-22/h5-7,9-19H,3-4,8H2,1-2H3,(H,32,35)(H,33,34)
InChIKeyFPGQSYLGQNJIHD-UHFFFAOYSA-N
XLogP7.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(4-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide (CID 162669271) is N-(4-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide is CCCCc1ccc(NC(=O)c2cc(-c3sc(-c4ccc(-c5ccccc5)cc4)nc3C)[nH]n2)cc1.
What is the InChIKey of N-(4-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is FPGQSYLGQNJIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4OS/c1-3-4-8-21-11-17-25(18-12-21)32-29(35)27-19-26(33-34-27)28-20(2)31-30(36-28)24-15-13-23(14-16-24)22-9-6-5-7-10-22/h5-7,9-19H,3-4,8H2,1-2H3,(H,32,35)(H,33,34).
What are the key properties of N-(4-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
N-(4-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 7.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 162669271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).