4-[(2-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one

C22H17N5O4 — CID 3109364

IUPAC4-[(2-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccccc1/N=N/c1c(-c2ccc([N+](=O)[O-])cc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C22H17N5O4/c1-31-19-10-6-5-9-18(19)23-24-21-20(15-11-13-17(14-12-15)27(29)30)25-26(22(21)28)16-7-3-2-4-8-16/h2-14,25H,1H3/b24-23+
InChIKeyGCPXIMCAADZEOG-WCWDXBQESA-N
MW415.41 g/mol
LogP5.16
Rot. Bonds6

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

4-[(2-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one (PubChem CID 3109364) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one
PubChem CID3109364
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC Name4-[(2-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccccc1/N=N/c1c(-c2ccc([N+](=O)[O-])cc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C22H17N5O4/c1-31-19-10-6-5-9-18(19)23-24-21-20(15-11-13-17(14-12-15)27(29)30)25-26(22(21)28)16-7-3-2-4-8-16/h2-14,25H,1H3/b24-23+
InChIKeyGCPXIMCAADZEOG-WCWDXBQESA-N
XLogP5.16
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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-[(2-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one (CID 3109364) is 4-[(2-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one is COc1ccccc1/N=N/c1c(-c2ccc([N+](=O)[O-])cc2)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(2-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one?
The InChIKey is GCPXIMCAADZEOG-WCWDXBQESA-N. The full InChI is InChI=1S/C22H17N5O4/c1-31-19-10-6-5-9-18(19)23-24-21-20(15-11-13-17(14-12-15)27(29)30)25-26(22(21)28)16-7-3-2-4-8-16/h2-14,25H,1H3/b24-23+.
What are the key properties of 4-[(2-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one?
4-[(2-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one has a molecular weight of 415.41 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)diazenyl]-5-(4-nitrophenyl)-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3109364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).