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

C16H19N3O — CID 3037967

IUPAC(4E)-5-methyl-2-phenyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/N1CCCCC1
InChIInChI=1S/C16H19N3O/c1-13-15(12-18-10-6-3-7-11-18)16(20)19(17-13)14-8-4-2-5-9-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3/b15-12+
InChIKeyCPRWWCPKEGAJNJ-NTCAYCPXSA-N
MW269.35 g/mol
LogP2.78
Rot. Bonds2

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

(4E)-5-methyl-2-phenyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one (PubChem CID 3037967) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (4E)-5-methyl-2-phenyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-2-phenyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
PubChem CID3037967
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(4E)-5-methyl-2-phenyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/N1CCCCC1
InChIInChI=1S/C16H19N3O/c1-13-15(12-18-10-6-3-7-11-18)16(20)19(17-13)14-8-4-2-5-9-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3/b15-12+
InChIKeyCPRWWCPKEGAJNJ-NTCAYCPXSA-N
XLogP2.78
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(piperidin-1-ylmethylidene)pyrazol-3-one?
The IUPAC name of (4E)-5-methyl-2-phenyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one (CID 3037967) is (4E)-5-methyl-2-phenyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-2-phenyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-2-phenyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/N1CCCCC1.
What is the InChIKey of (4E)-5-methyl-2-phenyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one?
The InChIKey is CPRWWCPKEGAJNJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H19N3O/c1-13-15(12-18-10-6-3-7-11-18)16(20)19(17-13)14-8-4-2-5-9-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3/b15-12+.
What are the key properties of (4E)-5-methyl-2-phenyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one?
(4E)-5-methyl-2-phenyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one has a molecular weight of 269.35 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-2-phenyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one is sourced from PubChem (CID 3037967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).