5-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one

C18H17N3O4 — CID 3548178

IUPAC5-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3O)[nH][nH]c2=O)cc1
InChIInChI=1S/C18H17N3O4/c1-11-6-8-12(9-7-11)14(10-21(24)25)16-17(19-20-18(16)23)13-4-2-3-5-15(13)22/h2-9,14,22H,10H2,1H3,(H2,19,20,23)
InChIKeyOMJOHIRNKHTCMV-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.79
Rot. Bonds5

About 5-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one

5-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one (PubChem CID 3548178) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 5-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one
PubChem CID3548178
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name5-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3O)[nH][nH]c2=O)cc1
InChIInChI=1S/C18H17N3O4/c1-11-6-8-12(9-7-11)14(10-21(24)25)16-17(19-20-18(16)23)13-4-2-3-5-15(13)22/h2-9,14,22H,10H2,1H3,(H2,19,20,23)
InChIKeyOMJOHIRNKHTCMV-UHFFFAOYSA-N
XLogP2.79
TPSA112.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.79
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-[1-(4-methylphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one (CID 3548178) is 5-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one is Cc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3O)[nH][nH]c2=O)cc1.
What is the InChIKey of 5-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is OMJOHIRNKHTCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-11-6-8-12(9-7-11)14(10-21(24)25)16-17(19-20-18(16)23)13-4-2-3-5-15(13)22/h2-9,14,22H,10H2,1H3,(H2,19,20,23).
What are the key properties of 5-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one?
5-(2-hydroxyphenyl)-4-[1-(4-methylphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 339.35 g/mol, XLogP of 2.79, 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-[1-(4-methylphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3548178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).