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

C23H18BrN3O4 — CID 4073095

IUPAC[5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccccc1C1CC(c2ccc(Br)cc2)=NN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H18BrN3O4/c1-31-22-8-3-2-7-19(22)21-14-20(15-9-11-17(24)12-10-15)25-26(21)23(28)16-5-4-6-18(13-16)27(29)30/h2-13,21H,14H2,1H3
InChIKeyIWZPYVWXMYTTMZ-UHFFFAOYSA-N
MW480.32 g/mol
LogP5.36
Rot. Bonds5

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

[5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone (PubChem CID 4073095) has the molecular formula C23H18BrN3O4 and a molecular weight of 480.32 g/mol. Its IUPAC name is [5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
PubChem CID4073095
Molecular FormulaC23H18BrN3O4
Molecular Weight480.32 g/mol
Exact Mass479.05
IUPAC Name[5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccccc1C1CC(c2ccc(Br)cc2)=NN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H18BrN3O4/c1-31-22-8-3-2-7-19(22)21-14-20(15-9-11-17(24)12-10-15)25-26(21)23(28)16-5-4-6-18(13-16)27(29)30/h2-13,21H,14H2,1H3
InChIKeyIWZPYVWXMYTTMZ-UHFFFAOYSA-N
XLogP5.36
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.32
LogP ≤ 55.36
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-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone (CID 4073095) is [5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone is COc1ccccc1C1CC(c2ccc(Br)cc2)=NN1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone?
The InChIKey is IWZPYVWXMYTTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O4/c1-31-22-8-3-2-7-19(22)21-14-20(15-9-11-17(24)12-10-15)25-26(21)23(28)16-5-4-6-18(13-16)27(29)30/h2-13,21H,14H2,1H3.
What are the key properties of [5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone?
[5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone has a molecular weight of 480.32 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 4073095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).