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

C30H28N4OS — CID 162664569

IUPACN-(4-tert-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
SMILESCc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1cc(C(=O)Nc2ccc(C(C)(C)C)cc2)n[nH]1
InChIInChI=1S/C30H28N4OS/c1-19-27(36-29(31-19)22-12-10-21(11-13-22)20-8-6-5-7-9-20)25-18-26(34-33-25)28(35)32-24-16-14-23(15-17-24)30(2,3)4/h5-18H,1-4H3,(H,32,35)(H,33,34)
InChIKeyGVYVEFHMWLBHBQ-UHFFFAOYSA-N
MW492.65 g/mol
LogP7.73
Rot. Bonds5

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

N-(4-tert-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide (PubChem CID 162664569) has the molecular formula C30H28N4OS and a molecular weight of 492.65 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
PubChem CID162664569
Molecular FormulaC30H28N4OS
Molecular Weight492.65 g/mol
Exact Mass492.20
IUPAC NameN-(4-tert-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
SMILESCc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1cc(C(=O)Nc2ccc(C(C)(C)C)cc2)n[nH]1
InChIInChI=1S/C30H28N4OS/c1-19-27(36-29(31-19)22-12-10-21(11-13-22)20-8-6-5-7-9-20)25-18-26(34-33-25)28(35)32-24-16-14-23(15-17-24)30(2,3)4/h5-18H,1-4H3,(H,32,35)(H,33,34)
InChIKeyGVYVEFHMWLBHBQ-UHFFFAOYSA-N
XLogP7.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide (CID 162664569) is N-(4-tert-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide is Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1cc(C(=O)Nc2ccc(C(C)(C)C)cc2)n[nH]1.
What is the InChIKey of N-(4-tert-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is GVYVEFHMWLBHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4OS/c1-19-27(36-29(31-19)22-12-10-21(11-13-22)20-8-6-5-7-9-20)25-18-26(34-33-25)28(35)32-24-16-14-23(15-17-24)30(2,3)4/h5-18H,1-4H3,(H,32,35)(H,33,34).
What are the key properties of N-(4-tert-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
N-(4-tert-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 7.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 162664569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).