N-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide

C19H14ClN5O3 — CID 4879114

IUPACN-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2ccccc2Cl)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H14ClN5O3/c20-16-4-1-2-5-17(16)22-19(26)15-12-24(11-3-10-21)23-18(15)13-6-8-14(9-7-13)25(27)28/h1-2,4-9,12H,3,11H2,(H,22,26)
InChIKeySPNQOCNCGDGYTQ-UHFFFAOYSA-N
MW395.81 g/mol
LogP4.28
Rot. Bonds6

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

N-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 4879114) has the molecular formula C19H14ClN5O3 and a molecular weight of 395.81 g/mol. Its IUPAC name is N-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID4879114
Molecular FormulaC19H14ClN5O3
Molecular Weight395.81 g/mol
Exact Mass395.08
IUPAC NameN-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2ccccc2Cl)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H14ClN5O3/c20-16-4-1-2-5-17(16)22-19(26)15-12-24(11-3-10-21)23-18(15)13-6-8-14(9-7-13)25(27)28/h1-2,4-9,12H,3,11H2,(H,22,26)
InChIKeySPNQOCNCGDGYTQ-UHFFFAOYSA-N
XLogP4.28
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 54.28
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 N-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide (CID 4879114) is N-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide is N#CCCn1cc(C(=O)Nc2ccccc2Cl)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is SPNQOCNCGDGYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3/c20-16-4-1-2-5-17(16)22-19(26)15-12-24(11-3-10-21)23-18(15)13-6-8-14(9-7-13)25(27)28/h1-2,4-9,12H,3,11H2,(H,22,26).
What are the key properties of N-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide?
N-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 395.81 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 4879114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).