1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide

C11H7N5O3 — CID 115501371

IUPAC1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(-n2cc(C(N)=O)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H7N5O3/c12-4-7-3-9(1-2-10(7)16(18)19)15-6-8(5-14-15)11(13)17/h1-3,5-6H,(H2,13,17)
InChIKeyIXVFISAOKCZEPB-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.75
Rot. Bonds3

About 1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide

1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 115501371) has the molecular formula C11H7N5O3 and a molecular weight of 257.21 g/mol. Its IUPAC name is 1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID115501371
Molecular FormulaC11H7N5O3
Molecular Weight257.21 g/mol
Exact Mass257.05
IUPAC Name1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(-n2cc(C(N)=O)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H7N5O3/c12-4-7-3-9(1-2-10(7)16(18)19)15-6-8(5-14-15)11(13)17/h1-3,5-6H,(H2,13,17)
InChIKeyIXVFISAOKCZEPB-UHFFFAOYSA-N
XLogP0.75
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide (CID 115501371) is 1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide is N#Cc1cc(-n2cc(C(N)=O)cn2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is IXVFISAOKCZEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O3/c12-4-7-3-9(1-2-10(7)16(18)19)15-6-8(5-14-15)11(13)17/h1-3,5-6H,(H2,13,17).
What are the key properties of 1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide?
1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 257.21 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 115501371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).