1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

C19H19N3O4 — CID 2885516

IUPAC1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1ccc(OC)cc1
InChIInChI=1S/C19H19N3O4/c1-3-19(23)21-18(13-7-9-16(26-2)10-8-13)12-17(20-21)14-5-4-6-15(11-14)22(24)25/h4-11,18H,3,12H2,1-2H3
InChIKeyOCZUZXNRDMJLHT-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.69
Rot. Bonds5

About 1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 2885516) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID2885516
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1ccc(OC)cc1
InChIInChI=1S/C19H19N3O4/c1-3-19(23)21-18(13-7-9-16(26-2)10-8-13)12-17(20-21)14-5-4-6-15(11-14)22(24)25/h4-11,18H,3,12H2,1-2H3
InChIKeyOCZUZXNRDMJLHT-UHFFFAOYSA-N
XLogP3.69
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.69
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 1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (CID 2885516) is 1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1ccc(OC)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is OCZUZXNRDMJLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-3-19(23)21-18(13-7-9-16(26-2)10-8-13)12-17(20-21)14-5-4-6-15(11-14)22(24)25/h4-11,18H,3,12H2,1-2H3.
What are the key properties of 1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 353.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 2885516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).