5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C21H25ClN4OS — CID 9116652

IUPAC5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NC[C@@H](c3cccs3)N(C)C)c2Cl)cc1
InChIInChI=1S/C21H25ClN4OS/c1-14-7-9-16(10-8-14)13-26-20(22)19(15(2)24-26)21(27)23-12-17(25(3)4)18-6-5-11-28-18/h5-11,17H,12-13H2,1-4H3,(H,23,27)/t17-/m0/s1
InChIKeyPRVACZDAEYPVRJ-KRWDZBQOSA-N
MW416.98 g/mol
LogP4.30
Rot. Bonds7

About 5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 9116652) has the molecular formula C21H25ClN4OS and a molecular weight of 416.98 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID9116652
Molecular FormulaC21H25ClN4OS
Molecular Weight416.98 g/mol
Exact Mass416.14
IUPAC Name5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NC[C@@H](c3cccs3)N(C)C)c2Cl)cc1
InChIInChI=1S/C21H25ClN4OS/c1-14-7-9-16(10-8-14)13-26-20(22)19(15(2)24-26)21(27)23-12-17(25(3)4)18-6-5-11-28-18/h5-11,17H,12-13H2,1-4H3,(H,23,27)/t17-/m0/s1
InChIKeyPRVACZDAEYPVRJ-KRWDZBQOSA-N
XLogP4.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 9116651
1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide
CID 31109395
1-benzyl-5-chloro-3-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrazole-4-carboxamide
CID 55337465
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(2-methylpropanoylamino)ethyl]pyrazole-4-carboxamide
CID 31365143
5-chloro-N-[(4-chlorophenyl)methyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26911967
5-chloro-N-(3-hydroxybutyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 111429075
1-benzyl-5-chloro-N-(2-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78803331
5-chloro-3-methyl-N-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26313221
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 51309815
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 61249897
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 27647040
2-(4-chlorophenyl)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]acetamide
CID 30834281

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 9116652) is 5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)NC[C@@H](c3cccs3)N(C)C)c2Cl)cc1.
What is the InChIKey of 5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is PRVACZDAEYPVRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25ClN4OS/c1-14-7-9-16(10-8-14)13-26-20(22)19(15(2)24-26)21(27)23-12-17(25(3)4)18-6-5-11-28-18/h5-11,17H,12-13H2,1-4H3,(H,23,27)/t17-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 416.98 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 9116652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).