1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide

C19H15N5O3S — CID 1012136

IUPAC1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide
SMILESN#Cc1c(NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)sc2c1CCC2
InChIInChI=1S/C19H15N5O3S/c20-10-14-13-7-4-8-16(13)28-19(14)21-18(25)15-9-17(24(26)27)22-23(15)11-12-5-2-1-3-6-12/h1-3,5-6,9H,4,7-8,11H2,(H,21,25)
InChIKeyALDLSMBYBVUMIH-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.51
Rot. Bonds5

About 1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide

1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide (PubChem CID 1012136) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide
PubChem CID1012136
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide
SMILESN#Cc1c(NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)sc2c1CCC2
InChIInChI=1S/C19H15N5O3S/c20-10-14-13-7-4-8-16(13)28-19(14)21-18(25)15-9-17(24(26)27)22-23(15)11-12-5-2-1-3-6-12/h1-3,5-6,9H,4,7-8,11H2,(H,21,25)
InChIKeyALDLSMBYBVUMIH-UHFFFAOYSA-N
XLogP3.51
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1282948
1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide
CID 22330338
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
3,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 674018
4-chloro-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-nitrobenzamide
CID 4286099
4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide
CID 5051359
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitrophenyl)acetamide
CID 4081891
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitroimidazol-1-yl)acetamide
CID 39030507
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265723
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-ethylpyrazole-3-carboxamide
CID 841817
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-iodobenzamide
CID 3353734

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide (CID 1012136) is 1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide is N#Cc1c(NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)sc2c1CCC2.
What is the InChIKey of 1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide?
The InChIKey is ALDLSMBYBVUMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c20-10-14-13-7-4-8-16(13)28-19(14)21-18(25)15-9-17(24(26)27)22-23(15)11-12-5-2-1-3-6-12/h1-3,5-6,9H,4,7-8,11H2,(H,21,25).
What are the key properties of 1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide?
1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide has a molecular weight of 393.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide is sourced from PubChem (CID 1012136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).