1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide

C25H26N4O2S — CID 112826450

IUPAC1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)C(C)C)cc1NC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1
InChIInChI=1S/C25H26N4O2S/c1-15(2)23(30)26-19-11-10-16(3)21(12-19)27-24(31)22-13-20-17(4)28-29(25(20)32-22)14-18-8-6-5-7-9-18/h5-13,15H,14H2,1-4H3,(H,26,30)(H,27,31)
InChIKeyKHSVJZSGQXAWDW-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.61
Rot. Bonds6

About 1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide

1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 112826450) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID112826450
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)C(C)C)cc1NC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1
InChIInChI=1S/C25H26N4O2S/c1-15(2)23(30)26-19-11-10-16(3)21(12-19)27-24(31)22-13-20-17(4)28-29(25(20)32-22)14-18-8-6-5-7-9-18/h5-13,15H,14H2,1-4H3,(H,26,30)(H,27,31)
InChIKeyKHSVJZSGQXAWDW-UHFFFAOYSA-N
XLogP5.61
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 26072972
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CID 2430094
1-benzyl-3-methyl-N-quinolin-6-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 112833650
1-benzyl-N-isoquinolin-5-yl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8763036
1-benzyl-3-methyl-N-(2-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 112770174
1-benzyl-N-[4-(2-methoxyethoxy)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112821607
1-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8797532
1-benzyl-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 24560325
N-(2-benzamidoethyl)-1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24659947
1-benzyl-N-(2,5-dimethoxyphenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 9098488
1-benzyl-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17440886
methyl 3-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoate
CID 26923771

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 112826450) is 1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1ccc(NC(=O)C(C)C)cc1NC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1.
What is the InChIKey of 1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is KHSVJZSGQXAWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-15(2)23(30)26-19-11-10-16(3)21(12-19)27-24(31)22-13-20-17(4)28-29(25(20)32-22)14-18-8-6-5-7-9-18/h5-13,15H,14H2,1-4H3,(H,26,30)(H,27,31).
What are the key properties of 1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 112826450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).