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

C19H19N3O4 — CID 54582779

IUPAC1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-(4-nitrophenyl)propan-1-one
SMILESCC1=NN(C(=O)CCc2ccc([N+](=O)[O-])cc2)C(c2ccccc2O)C1
InChIInChI=1S/C19H19N3O4/c1-13-12-17(16-4-2-3-5-18(16)23)21(20-13)19(24)11-8-14-6-9-15(10-7-14)22(25)26/h2-7,9-10,17,23H,8,11-12H2,1H3
InChIKeyCPPBWRVQHBHKKI-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.58
Rot. Bonds5

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

1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-(4-nitrophenyl)propan-1-one (PubChem CID 54582779) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-(4-nitrophenyl)propan-1-one
PubChem CID54582779
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-(4-nitrophenyl)propan-1-one
SMILESCC1=NN(C(=O)CCc2ccc([N+](=O)[O-])cc2)C(c2ccccc2O)C1
InChIInChI=1S/C19H19N3O4/c1-13-12-17(16-4-2-3-5-18(16)23)21(20-13)19(24)11-8-14-6-9-15(10-7-14)22(25)26/h2-7,9-10,17,23H,8,11-12H2,1H3
InChIKeyCPPBWRVQHBHKKI-UHFFFAOYSA-N
XLogP3.58
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-(4-nitrophenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-(4-nitrophenyl)propan-1-one?
The IUPAC name of 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-(4-nitrophenyl)propan-1-one (CID 54582779) is 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-(4-nitrophenyl)propan-1-one?
The canonical SMILES for 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-(4-nitrophenyl)propan-1-one is CC1=NN(C(=O)CCc2ccc([N+](=O)[O-])cc2)C(c2ccccc2O)C1.
What is the InChIKey of 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-(4-nitrophenyl)propan-1-one?
The InChIKey is CPPBWRVQHBHKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-13-12-17(16-4-2-3-5-18(16)23)21(20-13)19(24)11-8-14-6-9-15(10-7-14)22(25)26/h2-7,9-10,17,23H,8,11-12H2,1H3.
What are the key properties of 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-(4-nitrophenyl)propan-1-one?
1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-(4-nitrophenyl)propan-1-one has a molecular weight of 353.38 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 54582779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).