5-(2-hydroxyphenyl)-4-[(1R)-2-nitro-1-phenylethyl]-1,2-dihydropyrazol-3-one

C17H15N3O4 — CID 698220

IUPAC5-(2-hydroxyphenyl)-4-[(1R)-2-nitro-1-phenylethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2ccccc2O)c1[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H15N3O4/c21-14-9-5-4-8-12(14)16-15(17(22)19-18-16)13(10-20(23)24)11-6-2-1-3-7-11/h1-9,13,21H,10H2,(H2,18,19,22)/t13-/m1/s1
InChIKeyVGSXBRHHCXBQII-CYBMUJFWSA-N
MW325.32 g/mol
LogP2.48
Rot. Bonds5

About 5-(2-hydroxyphenyl)-4-[(1R)-2-nitro-1-phenylethyl]-1,2-dihydropyrazol-3-one

5-(2-hydroxyphenyl)-4-[(1R)-2-nitro-1-phenylethyl]-1,2-dihydropyrazol-3-one (PubChem CID 698220) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 5-(2-hydroxyphenyl)-4-[(1R)-2-nitro-1-phenylethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(2-hydroxyphenyl)-4-[(1R)-2-nitro-1-phenylethyl]-1,2-dihydropyrazol-3-one
PubChem CID698220
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name5-(2-hydroxyphenyl)-4-[(1R)-2-nitro-1-phenylethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2ccccc2O)c1[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H15N3O4/c21-14-9-5-4-8-12(14)16-15(17(22)19-18-16)13(10-20(23)24)11-6-2-1-3-7-11/h1-9,13,21H,10H2,(H2,18,19,22)/t13-/m1/s1
InChIKeyVGSXBRHHCXBQII-CYBMUJFWSA-N
XLogP2.48
TPSA112.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-hydroxyphenyl)-4-[(1R)-2-nitro-1-phenylethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(2-hydroxyphenyl)-4-[(1R)-2-nitro-1-phenylethyl]-1,2-dihydropyrazol-3-one (CID 698220) is 5-(2-hydroxyphenyl)-4-[(1R)-2-nitro-1-phenylethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(2-hydroxyphenyl)-4-[(1R)-2-nitro-1-phenylethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(2-hydroxyphenyl)-4-[(1R)-2-nitro-1-phenylethyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(-c2ccccc2O)c1[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 5-(2-hydroxyphenyl)-4-[(1R)-2-nitro-1-phenylethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is VGSXBRHHCXBQII-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-14-9-5-4-8-12(14)16-15(17(22)19-18-16)13(10-20(23)24)11-6-2-1-3-7-11/h1-9,13,21H,10H2,(H2,18,19,22)/t13-/m1/s1.
What are the key properties of 5-(2-hydroxyphenyl)-4-[(1R)-2-nitro-1-phenylethyl]-1,2-dihydropyrazol-3-one?
5-(2-hydroxyphenyl)-4-[(1R)-2-nitro-1-phenylethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 325.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyphenyl)-4-[(1R)-2-nitro-1-phenylethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 698220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).