1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide

C21H23ClN4O2S — CID 167855641

IUPAC1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c2sc(C(=O)N(C)C3CCCCNC3=O)cc12
InChIInChI=1S/C21H23ClN4O2S/c1-13-15-11-18(20(28)25(2)17-9-5-6-10-23-19(17)27)29-21(15)26(24-13)12-14-7-3-4-8-16(14)22/h3-4,7-8,11,17H,5-6,9-10,12H2,1-2H3,(H,23,27)
InChIKeyJZHBSXKQEFIQTA-UHFFFAOYSA-N
MW430.96 g/mol
LogP3.85
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide

1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 167855641) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID167855641
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Name1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c2sc(C(=O)N(C)C3CCCCNC3=O)cc12
InChIInChI=1S/C21H23ClN4O2S/c1-13-15-11-18(20(28)25(2)17-9-5-6-10-23-19(17)27)29-21(15)26(24-13)12-14-7-3-4-8-16(14)22/h3-4,7-8,11,17H,5-6,9-10,12H2,1-2H3,(H,23,27)
InChIKeyJZHBSXKQEFIQTA-UHFFFAOYSA-N
XLogP3.85
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 119412023
[1-[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55464900
1-benzyl-N-cyclopentyl-N-cyclopropyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112818382
1-[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-cyclopropylimidazolidin-4-one
CID 100740586
1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(methylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119502821
1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 55613372
(2-oxo-2-pyrrolidin-1-ylethyl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2099748
1-[(4-chlorophenyl)methyl]-N,3-dimethyl-N-pyrrolidin-3-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 119551871
1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 16548225
1-[(2-chlorophenyl)methyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26908985
N-[(2S)-1-aminopropan-2-yl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 120507373
N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119498006

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide (CID 167855641) is 1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N(C)C3CCCCNC3=O)cc12.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is JZHBSXKQEFIQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-13-15-11-18(20(28)25(2)17-9-5-6-10-23-19(17)27)29-21(15)26(24-13)12-14-7-3-4-8-16(14)22/h3-4,7-8,11,17H,5-6,9-10,12H2,1-2H3,(H,23,27).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide?
1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 430.96 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-(2-oxoazepan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 167855641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).