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

C17H12N4O6 — CID 55668873

IUPAC(3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate
SMILESCc1cc(OC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N4O6/c1-11-9-14(5-6-16(11)21(25)26)27-17(22)15-7-8-19(18-15)12-3-2-4-13(10-12)20(23)24/h2-10H,1H3
InChIKeyNMHXZCGLXCQFQM-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.22
Rot. Bonds5

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

(3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 55668873) has the molecular formula C17H12N4O6 and a molecular weight of 368.31 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate
PubChem CID55668873
Molecular FormulaC17H12N4O6
Molecular Weight368.31 g/mol
Exact Mass368.08
IUPAC Name(3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate
SMILESCc1cc(OC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N4O6/c1-11-9-14(5-6-16(11)21(25)26)27-17(22)15-7-8-19(18-15)12-3-2-4-13(10-12)20(23)24/h2-10H,1H3
InChIKeyNMHXZCGLXCQFQM-UHFFFAOYSA-N
XLogP3.22
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of (3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate (CID 55668873) is (3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for (3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for (3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate is Cc1cc(OC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is NMHXZCGLXCQFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O6/c1-11-9-14(5-6-16(11)21(25)26)27-17(22)15-7-8-19(18-15)12-3-2-4-13(10-12)20(23)24/h2-10H,1H3.
What are the key properties of (3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate?
(3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 368.31 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 55668873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).