4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C19H19N3O4 — CID 4114494

IUPAC4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C19H19N3O4/c1-13-18(19(23)22(20-13)15-6-4-3-5-7-15)17(12-21(24)25)14-8-10-16(26-2)11-9-14/h3-11,17,20H,12H2,1-2H3
InChIKeyHIJKYNRPWPXDBH-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.89
Rot. Bonds6

About 4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 4114494) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID4114494
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C19H19N3O4/c1-13-18(19(23)22(20-13)15-6-4-3-5-7-15)17(12-21(24)25)14-8-10-16(26-2)11-9-14/h3-11,17,20H,12H2,1-2H3
InChIKeyHIJKYNRPWPXDBH-UHFFFAOYSA-N
XLogP2.89
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
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 4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 4114494) is 4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is COc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is HIJKYNRPWPXDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-13-18(19(23)22(20-13)15-6-4-3-5-7-15)17(12-21(24)25)14-8-10-16(26-2)11-9-14/h3-11,17,20H,12H2,1-2H3.
What are the key properties of 4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 353.38 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 4114494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).