(4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone

C23H18ClN3O4 — CID 4278959

IUPAC(4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H18ClN3O4/c1-31-18-10-7-16(8-11-18)21-14-20(15-5-3-2-4-6-15)25-26(21)23(28)17-9-12-19(24)22(13-17)27(29)30/h2-13,21H,14H2,1H3
InChIKeyZORVKOINJWFODK-UHFFFAOYSA-N
MW435.87 g/mol
LogP5.25
Rot. Bonds5

About (4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone

(4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 4278959) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID4278959
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Name(4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H18ClN3O4/c1-31-18-10-7-16(8-11-18)21-14-20(15-5-3-2-4-6-15)25-26(21)23(28)17-9-12-19(24)22(13-17)27(29)30/h2-13,21H,14H2,1H3
InChIKeyZORVKOINJWFODK-UHFFFAOYSA-N
XLogP5.25
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.87
LogP ≤ 55.25
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone (CID 4278959) is (4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is ZORVKOINJWFODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-31-18-10-7-16(8-11-18)21-14-20(15-5-3-2-4-6-15)25-26(21)23(28)17-9-12-19(24)22(13-17)27(29)30/h2-13,21H,14H2,1H3.
What are the key properties of (4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
(4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 435.87 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 4278959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).