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

C21H17ClN4O2S — CID 60572530

IUPACN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-n2ccc(C(=O)Nc3ncc(Cc4ccccc4Cl)s3)n2)cc1
InChIInChI=1S/C21H17ClN4O2S/c1-28-16-8-6-15(7-9-16)26-11-10-19(25-26)20(27)24-21-23-13-17(29-21)12-14-4-2-3-5-18(14)22/h2-11,13H,12H2,1H3,(H,23,24,27)
InChIKeyDLVUKHORGRASNQ-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.83
Rot. Bonds6

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

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)pyrazole-3-carboxamide (PubChem CID 60572530) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)pyrazole-3-carboxamide
PubChem CID60572530
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC NameN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-n2ccc(C(=O)Nc3ncc(Cc4ccccc4Cl)s3)n2)cc1
InChIInChI=1S/C21H17ClN4O2S/c1-28-16-8-6-15(7-9-16)26-11-10-19(25-26)20(27)24-21-23-13-17(29-21)12-14-4-2-3-5-18(14)22/h2-11,13H,12H2,1H3,(H,23,24,27)
InChIKeyDLVUKHORGRASNQ-UHFFFAOYSA-N
XLogP4.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)pyrazole-3-carboxamide (CID 60572530) is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)pyrazole-3-carboxamide is COc1ccc(-n2ccc(C(=O)Nc3ncc(Cc4ccccc4Cl)s3)n2)cc1.
What is the InChIKey of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is DLVUKHORGRASNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-28-16-8-6-15(7-9-16)26-11-10-19(25-26)20(27)24-21-23-13-17(29-21)12-14-4-2-3-5-18(14)22/h2-11,13H,12H2,1H3,(H,23,24,27).
What are the key properties of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)pyrazole-3-carboxamide?
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 424.91 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 60572530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).