(4E)-5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylidene)pyrazol-3-one

C15H13N3O — CID 135490403

IUPAC(4E)-5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc[nH]1
InChIInChI=1S/C15H13N3O/c1-11-14(10-12-6-5-9-16-12)15(19)18(17-11)13-7-3-2-4-8-13/h2-10,16H,1H3/b14-10+
InChIKeyGGZDMHAPFHRWSV-GXDHUFHOSA-N
MW251.29 g/mol
LogP2.82
Rot. Bonds2

About (4E)-5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylidene)pyrazol-3-one

(4E)-5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylidene)pyrazol-3-one (PubChem CID 135490403) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is (4E)-5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylidene)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylidene)pyrazol-3-one
PubChem CID135490403
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name(4E)-5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc[nH]1
InChIInChI=1S/C15H13N3O/c1-11-14(10-12-6-5-9-16-12)15(19)18(17-11)13-7-3-2-4-8-13/h2-10,16H,1H3/b14-10+
InChIKeyGGZDMHAPFHRWSV-GXDHUFHOSA-N
XLogP2.82
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylidene)pyrazol-3-one?
The IUPAC name of (4E)-5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylidene)pyrazol-3-one (CID 135490403) is (4E)-5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylidene)pyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylidene)pyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylidene)pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc[nH]1.
What is the InChIKey of (4E)-5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylidene)pyrazol-3-one?
The InChIKey is GGZDMHAPFHRWSV-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H13N3O/c1-11-14(10-12-6-5-9-16-12)15(19)18(17-11)13-7-3-2-4-8-13/h2-10,16H,1H3/b14-10+.
What are the key properties of (4E)-5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylidene)pyrazol-3-one?
(4E)-5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylidene)pyrazol-3-one has a molecular weight of 251.29 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylidene)pyrazol-3-one is sourced from PubChem (CID 135490403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).