N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

C20H19N5O5 — CID 38493707

IUPACN-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)CNC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H19N5O5/c1-13-6-7-18(30-2)17(10-13)22-19(26)12-21-20(27)16-8-9-24(23-16)14-4-3-5-15(11-14)25(28)29/h3-11H,12H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyYTKBOLYRANRHDZ-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.47
Rot. Bonds7

About N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 38493707) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
PubChem CID38493707
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC NameN-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)CNC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H19N5O5/c1-13-6-7-18(30-2)17(10-13)22-19(26)12-21-20(27)16-8-9-24(23-16)14-4-3-5-15(11-14)25(28)29/h3-11H,12H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyYTKBOLYRANRHDZ-UHFFFAOYSA-N
XLogP2.47
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(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-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55667928
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 46551108
N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 46467564
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55668470
N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55952742
4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 120703063
3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119170073
3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 75415552
N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38417021
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]benzamide
CID 9215526

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (CID 38493707) is N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is COc1ccc(C)cc1NC(=O)CNC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is YTKBOLYRANRHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-13-6-7-18(30-2)17(10-13)22-19(26)12-21-20(27)16-8-9-24(23-16)14-4-3-5-15(11-14)25(28)29/h3-11H,12H2,1-2H3,(H,21,27)(H,22,26).
What are the key properties of N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 38493707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).