1-benzyl-N-(4-methoxy-2-methylphenyl)-3-nitropyrazole-5-carboxamide

C19H18N4O4 — CID 1012307

IUPAC1-benzyl-N-(4-methoxy-2-methylphenyl)-3-nitropyrazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)c(C)c1
InChIInChI=1S/C19H18N4O4/c1-13-10-15(27-2)8-9-16(13)20-19(24)17-11-18(23(25)26)21-22(17)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,20,24)
InChIKeyQNFZBHDGHLDFIK-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.41
Rot. Bonds6

About 1-benzyl-N-(4-methoxy-2-methylphenyl)-3-nitropyrazole-5-carboxamide

1-benzyl-N-(4-methoxy-2-methylphenyl)-3-nitropyrazole-5-carboxamide (PubChem CID 1012307) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 1-benzyl-N-(4-methoxy-2-methylphenyl)-3-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(4-methoxy-2-methylphenyl)-3-nitropyrazole-5-carboxamide
PubChem CID1012307
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name1-benzyl-N-(4-methoxy-2-methylphenyl)-3-nitropyrazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)c(C)c1
InChIInChI=1S/C19H18N4O4/c1-13-10-15(27-2)8-9-16(13)20-19(24)17-11-18(23(25)26)21-22(17)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,20,24)
InChIKeyQNFZBHDGHLDFIK-UHFFFAOYSA-N
XLogP3.41
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.41
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-(4-Methoxy-benzyl)-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 3106231
3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N-(4-methoxy-2-methylphenyl)benzamide
CID 3271028
Cfm-1571
CID 9844347
methyl 2-{[(1-benzyl-3-nitro-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 12005080
N-(4-methoxybenzyl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 16193082
N-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide
CID 90682256
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 42740783
1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide
CID 9328183
1-benzyl-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 177644306
N-(2-carbamoylphenyl)-3-(3-methoxyphenyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 49677370
N-(3-methoxybenzyl)-6-methyl-4-oxo-4,5-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 91891187
N-acetyl-3-ethyl-1-methyl-N-[[4-(4-nitrophenoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 76316119

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(4-methoxy-2-methylphenyl)-3-nitropyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-(4-methoxy-2-methylphenyl)-3-nitropyrazole-5-carboxamide (CID 1012307) is 1-benzyl-N-(4-methoxy-2-methylphenyl)-3-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-(4-methoxy-2-methylphenyl)-3-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-(4-methoxy-2-methylphenyl)-3-nitropyrazole-5-carboxamide is COc1ccc(NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)c(C)c1.
What is the InChIKey of 1-benzyl-N-(4-methoxy-2-methylphenyl)-3-nitropyrazole-5-carboxamide?
The InChIKey is QNFZBHDGHLDFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-13-10-15(27-2)8-9-16(13)20-19(24)17-11-18(23(25)26)21-22(17)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,20,24).
What are the key properties of 1-benzyl-N-(4-methoxy-2-methylphenyl)-3-nitropyrazole-5-carboxamide?
1-benzyl-N-(4-methoxy-2-methylphenyl)-3-nitropyrazole-5-carboxamide has a molecular weight of 366.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(4-methoxy-2-methylphenyl)-3-nitropyrazole-5-carboxamide is sourced from PubChem (CID 1012307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).