(E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one

C17H15N3O — CID 19559185

IUPAC(E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESCn1cc(/C=C/C(=O)c2cccc(-n3cccc3)c2)cn1
InChIInChI=1S/C17H15N3O/c1-19-13-14(12-18-19)7-8-17(21)15-5-4-6-16(11-15)20-9-2-3-10-20/h2-13H,1H3/b8-7+
InChIKeyGUWMCZMEQHGGAS-BQYQJAHWSA-N
MW277.33 g/mol
LogP3.11
Rot. Bonds4

About (E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one

(E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559185) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is (E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
PubChem CID19559185
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name(E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESCn1cc(/C=C/C(=O)c2cccc(-n3cccc3)c2)cn1
InChIInChI=1S/C17H15N3O/c1-19-13-14(12-18-19)7-8-17(21)15-5-4-6-16(11-15)20-9-2-3-10-20/h2-13H,1H3/b8-7+
InChIKeyGUWMCZMEQHGGAS-BQYQJAHWSA-N
XLogP3.11
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559203
(E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 17022978
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775934
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775869
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559388
(E)-1-(3-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9033178
(E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559242
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
(E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one
CID 19559384
(E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 47079831
1-methyl-N-(3-pyrrol-1-ylphenyl)pyrazole-4-carboxamide
CID 110471452
(E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19559338

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559185) is (E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is Cn1cc(/C=C/C(=O)c2cccc(-n3cccc3)c2)cn1.
What is the InChIKey of (E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is GUWMCZMEQHGGAS-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15N3O/c1-19-13-14(12-18-19)7-8-17(21)15-5-4-6-16(11-15)20-9-2-3-10-20/h2-13H,1H3/b8-7+.
What are the key properties of (E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?
(E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 277.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).