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

C13H14N4O4 — CID 690237

IUPACN-(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C13H14N4O4/c1-8-4-5-11(21-3)9(6-8)15-13(18)12-10(17(19)20)7-14-16(12)2/h4-7H,1-3H3,(H,15,18)
InChIKeyNMXQQJQVLBSPHU-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.90
Rot. Bonds4

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

N-(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 690237) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID690237
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C13H14N4O4/c1-8-4-5-11(21-3)9(6-8)15-13(18)12-10(17(19)20)7-14-16(12)2/h4-7H,1-3H3,(H,15,18)
InChIKeyNMXQQJQVLBSPHU-UHFFFAOYSA-N
XLogP1.90
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.90
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

1-ethyl-N-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 892441
4-bromo-N-(2-methoxy-5-methylphenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 712427
N-(2-ethoxyphenyl)-4-(4-nitro-1H-pyrazol-1-yl)butanamide
CID 1504625
3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 4221704
3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 5174948
4-chloro-2-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 831843
N-(4-Methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 623858
N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 841766
1-ethyl-N-(2-methoxy-4-nitrophenyl)-5-methylpyrazole-4-carboxamide
CID 4343678
N,N'-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitro-1H-pyrazole-3,5-dicarboxamide
CID 1120450
4-(4-{[(4-methyl-2-nitrophenoxy)acetyl]amino}-1H-pyrazol-1-yl)butanoic acid
CID 1507021
1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitro-1H-pyrazole-3-carboxamide
CID 12005195

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 690237) is N-(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide is COc1ccc(C)cc1NC(=O)c1c([N+](=O)[O-])cnn1C.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is NMXQQJQVLBSPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-8-4-5-11(21-3)9(6-8)15-13(18)12-10(17(19)20)7-14-16(12)2/h4-7H,1-3H3,(H,15,18).
What are the key properties of N-(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
N-(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 290.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 690237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).