N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

C20H19N5O4 — CID 46467564

IUPACN-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C20H19N5O4/c1-3-19(26)21-14-8-7-13(2)18(11-14)22-20(27)17-9-10-24(23-17)15-5-4-6-16(12-15)25(28)29/h4-12H,3H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyBDXDTBAPPCSQMG-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.69
Rot. Bonds6

About N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 46467564) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
PubChem CID46467564
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC NameN-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C20H19N5O4/c1-3-19(26)21-14-8-7-13(2)18(11-14)22-20(27)17-9-10-24(23-17)15-5-4-6-16(12-15)25(28)29/h4-12H,3H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyBDXDTBAPPCSQMG-UHFFFAOYSA-N
XLogP3.69
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
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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Related Compounds

N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38417021
1-(3-nitrophenyl)-N-[3-(propylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 46485583
N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55952742
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55667115
N-(2-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38484159
N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55890839
N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38482435
1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)pyrazole-3-carboxamide
CID 46437483
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55668470
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119199289
N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119570628
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (CID 46467564) is N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is CCC(=O)Nc1ccc(C)c(NC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is BDXDTBAPPCSQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-3-19(26)21-14-8-7-13(2)18(11-14)22-20(27)17-9-10-24(23-17)15-5-4-6-16(12-15)25(28)29/h4-12H,3H2,1-2H3,(H,21,26)(H,22,27).
What are the key properties of N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 393.40 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 46467564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).