N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

C20H20N4O4 — CID 55667928

IUPACN-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(C)cc1C(C)NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H20N4O4/c1-13-7-8-19(28-3)17(11-13)14(2)21-20(25)18-9-10-23(22-18)15-5-4-6-16(12-15)24(26)27/h4-12,14H,1-3H3,(H,21,25)
InChIKeySRYWCFLIRIISED-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.59
Rot. Bonds6

About N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 55667928) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
PubChem CID55667928
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(C)cc1C(C)NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H20N4O4/c1-13-7-8-19(28-3)17(11-13)14(2)21-20(25)18-9-10-23(22-18)15-5-4-6-16(12-15)24(26)27/h4-12,14H,1-3H3,(H,21,25)
InChIKeySRYWCFLIRIISED-UHFFFAOYSA-N
XLogP3.59
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.59
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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Related Compounds

N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38493707
3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119170073
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
4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 120703063
3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea
CID 51935266
methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate
CID 9262366
1-(4-fluorophenyl)-N-[1-(2-methoxyphenyl)ethyl]pyrazole-3-carboxamide
CID 43071731
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119199289
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55939663
1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 78868758

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (CID 55667928) is N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is COc1ccc(C)cc1C(C)NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is SRYWCFLIRIISED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-13-7-8-19(28-3)17(11-13)14(2)21-20(25)18-9-10-23(22-18)15-5-4-6-16(12-15)24(26)27/h4-12,14H,1-3H3,(H,21,25).
What are the key properties of N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 55667928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).