N-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide

C12H11ClN4O4 — CID 695408

IUPACN-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O4/c1-16-6-9(17(19)20)11(15-16)12(18)14-8-5-7(13)3-4-10(8)21-2/h3-6H,1-2H3,(H,14,18)
InChIKeyZFOBLHLSAVDIMI-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.24
Rot. Bonds4

About N-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide

N-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 695408) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID695408
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC NameN-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O4/c1-16-6-9(17(19)20)11(15-16)12(18)14-8-5-7(13)3-4-10(8)21-2/h3-6H,1-2H3,(H,14,18)
InChIKeyZFOBLHLSAVDIMI-UHFFFAOYSA-N
XLogP2.24
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.24
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-methoxy-5-methylphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 690237
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
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
4-(3-(5-Chloro-2-methoxyphenyl)thioureido)-1-ethyl-1H-pyrazole-3-carboxamide
CID 2208391
N-(3-methoxyphenyl)-2-methyl-4-nitropyrazole-3-carboxamide
CID 747861
N-(2-methoxyphenyl)-2-methyl-4-nitropyrazole-3-carboxamide
CID 839993
N-(2-methoxyphenyl)-2-methyl-4-[(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1230027
N-(5-chloro-2-methoxyphenyl)-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 4416803
N,N'-bis(2-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-3,5-dicarboxamide
CID 3148348
4-bromo-N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-3-carboxamide
CID 1226243

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide (CID 695408) is N-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide is COc1ccc(Cl)cc1NC(=O)c1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is ZFOBLHLSAVDIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c1-16-6-9(17(19)20)11(15-16)12(18)14-8-5-7(13)3-4-10(8)21-2/h3-6H,1-2H3,(H,14,18).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide?
N-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 310.70 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 695408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).