1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-phenylpyrazole-4-carboxamide

C19H15N5O3 — CID 2967453

IUPAC1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-phenylpyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)n1
InChIInChI=1S/C19H15N5O3/c20-11-4-12-23-13-17(18(22-23)14-5-2-1-3-6-14)19(25)21-15-7-9-16(10-8-15)24(26)27/h1-3,5-10,13H,4,12H2,(H,21,25)
InChIKeyJAXXNGNICSFUCZ-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.62
Rot. Bonds6

About 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-phenylpyrazole-4-carboxamide

1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-phenylpyrazole-4-carboxamide (PubChem CID 2967453) has the molecular formula C19H15N5O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-phenylpyrazole-4-carboxamide
PubChem CID2967453
Molecular FormulaC19H15N5O3
Molecular Weight361.36 g/mol
Exact Mass361.12
IUPAC Name1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-phenylpyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)n1
InChIInChI=1S/C19H15N5O3/c20-11-4-12-23-13-17(18(22-23)14-5-2-1-3-6-14)19(25)21-15-7-9-16(10-8-15)24(26)27/h1-3,5-10,13H,4,12H2,(H,21,25)
InChIKeyJAXXNGNICSFUCZ-UHFFFAOYSA-N
XLogP3.62
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.62
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-(2-cyanoethyl)-N-(4-nitrophenyl)-3-phenylpyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-phenylpyrazole-4-carboxamide (CID 2967453) is 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-phenylpyrazole-4-carboxamide is N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)n1.
What is the InChIKey of 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-phenylpyrazole-4-carboxamide?
The InChIKey is JAXXNGNICSFUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3/c20-11-4-12-23-13-17(18(22-23)14-5-2-1-3-6-14)19(25)21-15-7-9-16(10-8-15)24(26)27/h1-3,5-10,13H,4,12H2,(H,21,25).
What are the key properties of 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-phenylpyrazole-4-carboxamide?
1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-phenylpyrazole-4-carboxamide has a molecular weight of 361.36 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 2967453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).