N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-2-phenylpyrazole-3-carboxamide

C21H17ClN4OS — CID 141476991

IUPACN-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-2-phenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2csc(-c3ccccc3Cl)n2)n(-c2ccccc2)n1
InChIInChI=1S/C21H17ClN4OS/c1-14-11-19(26(25-14)16-7-3-2-4-8-16)20(27)23-12-15-13-28-21(24-15)17-9-5-6-10-18(17)22/h2-11,13H,12H2,1H3,(H,23,27)
InChIKeyFIOKNGXRRQNURE-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.89
Rot. Bonds5

About N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-2-phenylpyrazole-3-carboxamide

N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-2-phenylpyrazole-3-carboxamide (PubChem CID 141476991) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-2-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-2-phenylpyrazole-3-carboxamide
PubChem CID141476991
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC NameN-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-2-phenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2csc(-c3ccccc3Cl)n2)n(-c2ccccc2)n1
InChIInChI=1S/C21H17ClN4OS/c1-14-11-19(26(25-14)16-7-3-2-4-8-16)20(27)23-12-15-13-28-21(24-15)17-9-5-6-10-18(17)22/h2-11,13H,12H2,1H3,(H,23,27)
InChIKeyFIOKNGXRRQNURE-UHFFFAOYSA-N
XLogP4.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-2-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-2-phenylpyrazole-3-carboxamide (CID 141476991) is N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-2-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-2-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-2-phenylpyrazole-3-carboxamide is Cc1cc(C(=O)NCc2csc(-c3ccccc3Cl)n2)n(-c2ccccc2)n1.
What is the InChIKey of N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-2-phenylpyrazole-3-carboxamide?
The InChIKey is FIOKNGXRRQNURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c1-14-11-19(26(25-14)16-7-3-2-4-8-16)20(27)23-12-15-13-28-21(24-15)17-9-5-6-10-18(17)22/h2-11,13H,12H2,1H3,(H,23,27).
What are the key properties of N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-2-phenylpyrazole-3-carboxamide?
N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-2-phenylpyrazole-3-carboxamide has a molecular weight of 408.91 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-2-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 141476991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).