(E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one

C23H25N3O — CID 147943224

IUPAC(E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one
SMILESNc1ccccc1CC(=O)/C=C/c1cnn(CCCCc2ccccc2)c1
InChIInChI=1S/C23H25N3O/c24-23-12-5-4-11-21(23)16-22(27)14-13-20-17-25-26(18-20)15-7-6-10-19-8-2-1-3-9-19/h1-5,8-9,11-14,17-18H,6-7,10,15-16,24H2/b14-13+
InChIKeyIMDWBCMHFMAIJT-BUHFOSPRSA-N
MW359.47 g/mol
LogP4.31
Rot. Bonds9

About (E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one

(E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one (PubChem CID 147943224) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is (E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one
PubChem CID147943224
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name(E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one
SMILESNc1ccccc1CC(=O)/C=C/c1cnn(CCCCc2ccccc2)c1
InChIInChI=1S/C23H25N3O/c24-23-12-5-4-11-21(23)16-22(27)14-13-20-17-25-26(18-20)15-7-6-10-19-8-2-1-3-9-19/h1-5,8-9,11-14,17-18H,6-7,10,15-16,24H2/b14-13+
InChIKeyIMDWBCMHFMAIJT-BUHFOSPRSA-N
XLogP4.31
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one?
The IUPAC name of (E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one (CID 147943224) is (E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one.
What is the SMILES notation for (E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one?
The canonical SMILES for (E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one is Nc1ccccc1CC(=O)/C=C/c1cnn(CCCCc2ccccc2)c1.
What is the InChIKey of (E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one?
The InChIKey is IMDWBCMHFMAIJT-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H25N3O/c24-23-12-5-4-11-21(23)16-22(27)14-13-20-17-25-26(18-20)15-7-6-10-19-8-2-1-3-9-19/h1-5,8-9,11-14,17-18H,6-7,10,15-16,24H2/b14-13+.
What are the key properties of (E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one?
(E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one has a molecular weight of 359.47 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one is sourced from PubChem (CID 147943224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).