4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride

C16H10ClN3O3 — CID 13069707

IUPAC4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride
SMILESO=C(Cl)c1nn(-c2ccccc2)cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10ClN3O3/c17-16(21)15-14(11-6-8-13(9-7-11)20(22)23)10-19(18-15)12-4-2-1-3-5-12/h1-10H
InChIKeyVUXWKLRIPNRZFK-UHFFFAOYSA-N
MW327.73 g/mol
LogP3.83
Rot. Bonds4

About 4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride

4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride (PubChem CID 13069707) has the molecular formula C16H10ClN3O3 and a molecular weight of 327.73 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride
PubChem CID13069707
Molecular FormulaC16H10ClN3O3
Molecular Weight327.73 g/mol
Exact Mass327.04
IUPAC Name4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride
SMILESO=C(Cl)c1nn(-c2ccccc2)cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10ClN3O3/c17-16(21)15-14(11-6-8-13(9-7-11)20(22)23)10-19(18-15)12-4-2-1-3-5-12/h1-10H
InChIKeyVUXWKLRIPNRZFK-UHFFFAOYSA-N
XLogP3.83
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride?
The IUPAC name of 4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride (CID 13069707) is 4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride.
What is the SMILES notation for 4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride?
The canonical SMILES for 4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride is O=C(Cl)c1nn(-c2ccccc2)cc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride?
The InChIKey is VUXWKLRIPNRZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O3/c17-16(21)15-14(11-6-8-13(9-7-11)20(22)23)10-19(18-15)12-4-2-1-3-5-12/h1-10H.
What are the key properties of 4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride?
4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride has a molecular weight of 327.73 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride is sourced from PubChem (CID 13069707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).