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

C23H18N4O6 — CID 2873609

IUPAC[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)C(c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C23H18N4O6/c1-33-20-10-8-15(9-11-20)21-14-22(16-4-2-6-18(12-16)26(29)30)25(24-21)23(28)17-5-3-7-19(13-17)27(31)32/h2-13,22H,14H2,1H3
InChIKeyTXPLAFSIWUPBRF-UHFFFAOYSA-N
MW446.42 g/mol
LogP4.50
Rot. Bonds6

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

[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone (PubChem CID 2873609) has the molecular formula C23H18N4O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
PubChem CID2873609
Molecular FormulaC23H18N4O6
Molecular Weight446.42 g/mol
Exact Mass446.12
IUPAC Name[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)C(c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C23H18N4O6/c1-33-20-10-8-15(9-11-20)21-14-22(16-4-2-6-18(12-16)26(29)30)25(24-21)23(28)17-5-3-7-19(13-17)27(31)32/h2-13,22H,14H2,1H3
InChIKeyTXPLAFSIWUPBRF-UHFFFAOYSA-N
XLogP4.50
TPSA128.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone (CID 2873609) is [5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone is COc1ccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)C(c3cccc([N+](=O)[O-])c3)C2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone?
The InChIKey is TXPLAFSIWUPBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O6/c1-33-20-10-8-15(9-11-20)21-14-22(16-4-2-6-18(12-16)26(29)30)25(24-21)23(28)17-5-3-7-19(13-17)27(31)32/h2-13,22H,14H2,1H3.
What are the key properties of [5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone?
[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone has a molecular weight of 446.42 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 2873609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).