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

C23H18ClN3O4 — CID 4639624

IUPAC[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H18ClN3O4/c1-31-20-11-7-16(8-12-20)22-14-21(15-5-9-18(24)10-6-15)25-26(22)23(28)17-3-2-4-19(13-17)27(29)30/h2-13,22H,14H2,1H3
InChIKeyYGOJJDOCKUXRAW-UHFFFAOYSA-N
MW435.87 g/mol
LogP5.25
Rot. Bonds5

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

[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone (PubChem CID 4639624) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
PubChem CID4639624
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Name[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H18ClN3O4/c1-31-20-11-7-16(8-12-20)22-14-21(15-5-9-18(24)10-6-15)25-26(22)23(28)17-3-2-4-19(13-17)27(29)30/h2-13,22H,14H2,1H3
InChIKeyYGOJJDOCKUXRAW-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 [5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone (CID 4639624) is [5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone is COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone?
The InChIKey is YGOJJDOCKUXRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-31-20-11-7-16(8-12-20)22-14-21(15-5-9-18(24)10-6-15)25-26(22)23(28)17-3-2-4-19(13-17)27(29)30/h2-13,22H,14H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone?
[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)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 [5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 4639624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).