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

C22H19N5O5 — CID 2474165

IUPACN-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O5/c1-14(28)15-4-7-17(8-5-15)24-22(29)18-13-26(11-3-10-23)25-21(18)16-6-9-20(32-2)19(12-16)27(30)31/h4-9,12-13H,3,11H2,1-2H3,(H,24,29)
InChIKeyQKPSRAARISQDCJ-UHFFFAOYSA-N
MW433.42 g/mol
LogP3.84
Rot. Bonds8

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

N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 2474165) has the molecular formula C22H19N5O5 and a molecular weight of 433.42 g/mol. Its IUPAC name is N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide
PubChem CID2474165
Molecular FormulaC22H19N5O5
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC NameN-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O5/c1-14(28)15-4-7-17(8-5-15)24-22(29)18-13-26(11-3-10-23)25-21(18)16-6-9-20(32-2)19(12-16)27(30)31/h4-9,12-13H,3,11H2,1-2H3,(H,24,29)
InChIKeyQKPSRAARISQDCJ-UHFFFAOYSA-N
XLogP3.84
TPSA140.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide (CID 2474165) is N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide is COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is QKPSRAARISQDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5/c1-14(28)15-4-7-17(8-5-15)24-22(29)18-13-26(11-3-10-23)25-21(18)16-6-9-20(32-2)19(12-16)27(30)31/h4-9,12-13H,3,11H2,1-2H3,(H,24,29).
What are the key properties of N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide?
N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 433.42 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2474165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).