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

C13H11N5O3S — CID 947490

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCC3)n1
InChIInChI=1S/C13H11N5O3S/c1-17-6-9(18(20)21)11(16-17)12(19)15-13-8(5-14)7-3-2-4-10(7)22-13/h6H,2-4H2,1H3,(H,15,19)
InChIKeyLZUWNWZHRCULMD-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.00
Rot. Bonds3

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

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 947490) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID947490
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCC3)n1
InChIInChI=1S/C13H11N5O3S/c1-17-6-9(18(20)21)11(16-17)12(19)15-13-8(5-14)7-3-2-4-10(7)22-13/h6H,2-4H2,1H3,(H,15,19)
InChIKeyLZUWNWZHRCULMD-UHFFFAOYSA-N
XLogP2.00
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.00
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide (CID 947490) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCC3)n1.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is LZUWNWZHRCULMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S/c1-17-6-9(18(20)21)11(16-17)12(19)15-13-8(5-14)7-3-2-4-10(7)22-13/h6H,2-4H2,1H3,(H,15,19).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 317.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 947490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).