methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate

C12H11N3O4 — CID 134910083

IUPACmethyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O4/c1-7-10(11(14-13-7)12(16)19-2)8-3-5-9(6-4-8)15(17)18/h3-6H,1-2H3,(H,13,14)
InChIKeyLGRRQWUUMPRRAG-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.08
Rot. Bonds3

About methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate

methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate (PubChem CID 134910083) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate
PubChem CID134910083
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Namemethyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O4/c1-7-10(11(14-13-7)12(16)19-2)8-3-5-9(6-4-8)15(17)18/h3-6H,1-2H3,(H,13,14)
InChIKeyLGRRQWUUMPRRAG-UHFFFAOYSA-N
XLogP2.08
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid
CID 54851348
methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 177437866
ethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 139229156
5-ethyl-4-(4-nitrophenyl)-3-prop-1-en-2-yl-1H-pyrazole
CID 67601463
methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate
CID 42598064
5-methyl-3-(4-nitrophenyl)-1H-pyrazole;hydrochloride
CID 121230197
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate
CID 1421248
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
CID 67305902
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135536094
methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
CID 18526038

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate (CID 134910083) is methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate is COC(=O)c1n[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate?
The InChIKey is LGRRQWUUMPRRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-7-10(11(14-13-7)12(16)19-2)8-3-5-9(6-4-8)15(17)18/h3-6H,1-2H3,(H,13,14).
What are the key properties of methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate?
methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate has a molecular weight of 261.24 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 134910083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).