(4-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate

C23H17N3O4 — CID 1323978

IUPAC(4-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H17N3O4/c27-23(30-16-17-11-13-20(14-12-17)26(28)29)21-15-25(19-9-5-2-6-10-19)24-22(21)18-7-3-1-4-8-18/h1-15H,16H2
InChIKeyMCSKHDLSWQJFNF-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.80
Rot. Bonds6

About (4-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate

(4-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 1323978) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
PubChem CID1323978
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name(4-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H17N3O4/c27-23(30-16-17-11-13-20(14-12-17)26(28)29)21-15-25(19-9-5-2-6-10-19)24-22(21)18-7-3-1-4-8-18/h1-15H,16H2
InChIKeyMCSKHDLSWQJFNF-UHFFFAOYSA-N
XLogP4.80
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.80
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate (CID 1323978) is (4-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (4-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is MCSKHDLSWQJFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c27-23(30-16-17-11-13-20(14-12-17)26(28)29)21-15-25(19-9-5-2-6-10-19)24-22(21)18-7-3-1-4-8-18/h1-15H,16H2.
What are the key properties of (4-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate?
(4-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 399.41 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 1323978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).