N-(2-methoxy-5-nitrophenyl)-2-methylpyrazole-3-carboxamide

C12H12N4O4 — CID 739814

IUPACN-(2-methoxy-5-nitrophenyl)-2-methylpyrazole-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1ccnn1C
InChIInChI=1S/C12H12N4O4/c1-15-10(5-6-13-15)12(17)14-9-7-8(16(18)19)3-4-11(9)20-2/h3-7H,1-2H3,(H,14,17)
InChIKeyLUMAJONGUXQDNZ-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.59
Rot. Bonds4

About N-(2-methoxy-5-nitrophenyl)-2-methylpyrazole-3-carboxamide

N-(2-methoxy-5-nitrophenyl)-2-methylpyrazole-3-carboxamide (PubChem CID 739814) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-methylpyrazole-3-carboxamide
PubChem CID739814
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-methylpyrazole-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1ccnn1C
InChIInChI=1S/C12H12N4O4/c1-15-10(5-6-13-15)12(17)14-9-7-8(16(18)19)3-4-11(9)20-2/h3-7H,1-2H3,(H,14,17)
InChIKeyLUMAJONGUXQDNZ-UHFFFAOYSA-N
XLogP1.59
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-methylpyrazole-3-carboxamide (CID 739814) is N-(2-methoxy-5-nitrophenyl)-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-methylpyrazole-3-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccnn1C.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-methylpyrazole-3-carboxamide?
The InChIKey is LUMAJONGUXQDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-15-10(5-6-13-15)12(17)14-9-7-8(16(18)19)3-4-11(9)20-2/h3-7H,1-2H3,(H,14,17).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-methylpyrazole-3-carboxamide?
N-(2-methoxy-5-nitrophenyl)-2-methylpyrazole-3-carboxamide has a molecular weight of 276.25 g/mol, XLogP of 1.59, 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-nitrophenyl)-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 739814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).