1-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide

C22H17ClN4OS — CID 55579571

IUPAC1-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)c2sc(C(=O)N(C)Cc3cccc(C#N)c3)cc12
InChIInChI=1S/C22H17ClN4OS/c1-14-19-11-20(21(28)26(2)13-16-6-3-5-15(9-16)12-24)29-22(19)27(25-14)18-8-4-7-17(23)10-18/h3-11H,13H2,1-2H3
InChIKeyCWQXYWGDJWIOPX-UHFFFAOYSA-N
MW420.93 g/mol
LogP5.19
Rot. Bonds4

About 1-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide

1-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 55579571) has the molecular formula C22H17ClN4OS and a molecular weight of 420.93 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID55579571
Molecular FormulaC22H17ClN4OS
Molecular Weight420.93 g/mol
Exact Mass420.08
IUPAC Name1-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)c2sc(C(=O)N(C)Cc3cccc(C#N)c3)cc12
InChIInChI=1S/C22H17ClN4OS/c1-14-19-11-20(21(28)26(2)13-16-6-3-5-15(9-16)12-24)29-22(19)27(25-14)18-8-4-7-17(23)10-18/h3-11H,13H2,1-2H3
InChIKeyCWQXYWGDJWIOPX-UHFFFAOYSA-N
XLogP5.19
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.93
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 2363675
N-benzyl-1-(4-fluorophenyl)-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 27665838
1-(3-chlorophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 55332885
N-(2-acetamidoethyl)-1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27740679
N-(3-cyanophenyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 2341628
N-(2-hydroxyethyl)-N,3-dimethyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 110878059
[2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2525175
N-[(2S)-1-aminopropan-2-yl]-1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 120508597
N-[(3-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47161979
N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 51126802
6-chloro-N-[(3-cyanophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 62233483
1-(3-chlorophenyl)-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 17476188

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide (CID 55579571) is 1-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)N(C)Cc3cccc(C#N)c3)cc12.
What is the InChIKey of 1-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is CWQXYWGDJWIOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4OS/c1-14-19-11-20(21(28)26(2)13-16-6-3-5-15(9-16)12-24)29-22(19)27(25-14)18-8-4-7-17(23)10-18/h3-11H,13H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
1-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 420.93 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 55579571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).