4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C31H29N5O4 — CID 46778999

About 4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 46778999) has the molecular formula C31H29N5O4 and a molecular weight of 535.60 g/mol. Its IUPAC name is 4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 46778999
• Molecular Formula: C31H29N5O4
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.22
• IUPAC Name: 4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(C(/C=C/c2ccccc2[N+](=O)[O-])c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C31H29N5O4/c1-21-28(30(37)34(32(21)3)24-14-7-5-8-15-24)26(20-19-23-13-11-12-18-27(23)36(39)40)29-22(2)33(4)35(31(29)38)25-16-9-6-10-17-25/h5-20,26H,1-4H3/b20-19+
• InChIKey: TVWJFKYRSPXZJB-FMQUCBEESA-N
• XLogP: 5.04
• TPSA: 97.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 46778999) is 4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C(/C=C/c2ccccc2[N+](=O)[O-])c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is TVWJFKYRSPXZJB-FMQUCBEESA-N. The full InChI is InChI=1S/C31H29N5O4/c1-21-28(30(37)34(32(21)3)24-14-7-5-8-15-24)26(20-19-23-13-11-12-18-27(23)36(39)40)29-22(2)33(4)35(31(29)38)25-16-9-6-10-17-25/h5-20,26H,1-4H3/b20-19+.

What are the key properties of 4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 535.60 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 46778999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).