1-(3-methylphenyl)-N-(2-oxoazepan-3-yl)-3-thiophen-2-ylpyrazole-5-carboxamide

C21H22N4O2S — CID 42762100

IUPAC1-(3-methylphenyl)-N-(2-oxoazepan-3-yl)-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCc1cccc(-n2nc(-c3cccs3)cc2C(=O)NC2CCCCNC2=O)c1
InChIInChI=1S/C21H22N4O2S/c1-14-6-4-7-15(12-14)25-18(13-17(24-25)19-9-5-11-28-19)21(27)23-16-8-2-3-10-22-20(16)26/h4-7,9,11-13,16H,2-3,8,10H2,1H3,(H,22,26)(H,23,27)
InChIKeyMMIZWZMAVKCPDL-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.31
Rot. Bonds4

About 1-(3-methylphenyl)-N-(2-oxoazepan-3-yl)-3-thiophen-2-ylpyrazole-5-carboxamide

1-(3-methylphenyl)-N-(2-oxoazepan-3-yl)-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 42762100) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-(2-oxoazepan-3-yl)-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-(2-oxoazepan-3-yl)-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID42762100
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-(3-methylphenyl)-N-(2-oxoazepan-3-yl)-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCc1cccc(-n2nc(-c3cccs3)cc2C(=O)NC2CCCCNC2=O)c1
InChIInChI=1S/C21H22N4O2S/c1-14-6-4-7-15(12-14)25-18(13-17(24-25)19-9-5-11-28-19)21(27)23-16-8-2-3-10-22-20(16)26/h4-7,9,11-13,16H,2-3,8,10H2,1H3,(H,22,26)(H,23,27)
InChIKeyMMIZWZMAVKCPDL-UHFFFAOYSA-N
XLogP3.31
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3514813
[1-(3-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 3957746
N-(2-oxoazepan-3-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 55812409
1-(2,4-dimethylphenyl)-3-(furan-2-yl)-N-[(3R)-2-oxoazepan-3-yl]pyrazole-5-carboxamide
CID 1053817
N-[2-(dimethylamino)ethyl]-1-(3-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42762105
N-cyclopropyl-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 812752
1-(3,4-dichlorophenyl)-3-(5-methylfuran-2-yl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide
CID 3891235
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(3-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone
CID 7494838
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(3-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone
CID 7494836
N-(furan-2-ylmethyl)-1-(3-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42762090
N-[(1R)-1,2-diphenylethyl]-1-(3-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 93101162
1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide
CID 5041512

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N-(2-oxoazepan-3-yl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of 1-(3-methylphenyl)-N-(2-oxoazepan-3-yl)-3-thiophen-2-ylpyrazole-5-carboxamide (CID 42762100) is 1-(3-methylphenyl)-N-(2-oxoazepan-3-yl)-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-methylphenyl)-N-(2-oxoazepan-3-yl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-(3-methylphenyl)-N-(2-oxoazepan-3-yl)-3-thiophen-2-ylpyrazole-5-carboxamide is Cc1cccc(-n2nc(-c3cccs3)cc2C(=O)NC2CCCCNC2=O)c1.
What is the InChIKey of 1-(3-methylphenyl)-N-(2-oxoazepan-3-yl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is MMIZWZMAVKCPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-6-4-7-15(12-14)25-18(13-17(24-25)19-9-5-11-28-19)21(27)23-16-8-2-3-10-22-20(16)26/h4-7,9,11-13,16H,2-3,8,10H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 1-(3-methylphenyl)-N-(2-oxoazepan-3-yl)-3-thiophen-2-ylpyrazole-5-carboxamide?
1-(3-methylphenyl)-N-(2-oxoazepan-3-yl)-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-(2-oxoazepan-3-yl)-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 42762100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).