(2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate

C17H13N3O4 — CID 146083966

IUPAC(2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate
SMILESCc1c(OC(=O)c2ccn(-c3ccccc3)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O4/c1-12-15(20(22)23)8-5-9-16(12)24-17(21)14-10-11-19(18-14)13-6-3-2-4-7-13/h2-11H,1H3
InChIKeyOBIUBDFTFHCASE-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.31
Rot. Bonds4

About (2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate

(2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate (PubChem CID 146083966) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is (2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate
PubChem CID146083966
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name(2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate
SMILESCc1c(OC(=O)c2ccn(-c3ccccc3)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O4/c1-12-15(20(22)23)8-5-9-16(12)24-17(21)14-10-11-19(18-14)13-6-3-2-4-7-13/h2-11H,1H3
InChIKeyOBIUBDFTFHCASE-UHFFFAOYSA-N
XLogP3.31
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate
CID 56796753
(3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55668873
1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 78868758
(2-methyl-3-nitrophenyl) 3-phenylpropanoate
CID 570503
3-nitro-1-phenylpyrazole
CID 12581098
ethane;1-phenylpyrazole-3-carboxylic acid
CID 177006873
2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 14920125
N-(2-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38484159
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(2-methyl-3-nitrophenoxy)acetamide
CID 55867965
1-(4-nitro-1-phenylpyrazol-3-yl)ethanone
CID 58234886
[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
CID 3090029
1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid
CID 81312471

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate?
The IUPAC name of (2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate (CID 146083966) is (2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for (2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate?
The canonical SMILES for (2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate is Cc1c(OC(=O)c2ccn(-c3ccccc3)n2)cccc1[N+](=O)[O-].
What is the InChIKey of (2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate?
The InChIKey is OBIUBDFTFHCASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-12-15(20(22)23)8-5-9-16(12)24-17(21)14-10-11-19(18-14)13-6-3-2-4-7-13/h2-11H,1H3.
What are the key properties of (2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate?
(2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate has a molecular weight of 323.31 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 146083966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).