N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

C22H18ClN3O2S — CID 32827088

IUPACN-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCc1ccc(Cl)s1
InChIInChI=1S/C22H18ClN3O2S/c1-28-19-10-6-5-9-17(19)21-18(14-26(25-21)15-7-3-2-4-8-15)22(27)24-13-16-11-12-20(23)29-16/h2-12,14H,13H2,1H3,(H,24,27)
InChIKeyMRKLIAOYUBQJSN-UHFFFAOYSA-N
MW423.93 g/mol
LogP5.19
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 32827088) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID32827088
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCc1ccc(Cl)s1
InChIInChI=1S/C22H18ClN3O2S/c1-28-19-10-6-5-9-17(19)21-18(14-26(25-21)15-7-3-2-4-8-15)22(27)24-13-16-11-12-20(23)29-16/h2-12,14H,13H2,1H3,(H,24,27)
InChIKeyMRKLIAOYUBQJSN-UHFFFAOYSA-N
XLogP5.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 8781230
3-(2-methoxyphenyl)-1-phenyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 31340329
3-(2-methoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 55491757
N-[(2,5-dimethylfuran-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 86951551
N-(3-hydroxypropyl)-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 78796345
N-[(5-chlorothiophen-2-yl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 32829207
3-(2-methoxyphenyl)-N-[2-oxo-2-(propylamino)ethyl]-1-phenylpyrazole-4-carboxamide
CID 9163277
3-(2-methoxyphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1-phenylpyrazole-4-carboxamide
CID 9301390
3-(2-methoxyphenyl)-1-phenyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrazole-4-carboxamide
CID 24575103
3-(2-methoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide
CID 55954223
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 56543752
3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55869422

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 32827088) is N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is MRKLIAOYUBQJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-28-19-10-6-5-9-17(19)21-18(14-26(25-21)15-7-3-2-4-8-15)22(27)24-13-16-11-12-20(23)29-16/h2-12,14H,13H2,1H3,(H,24,27).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 423.93 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 32827088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).