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

C18H15N3O — CID 91942990

IUPAC3-(2-methylpyrazol-3-yl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one
SMILESCn1nccc1C=CC(=O)c1cccc(-c2ccncc2)c1
InChIInChI=1S/C18H15N3O/c1-21-17(9-12-20-21)5-6-18(22)16-4-2-3-15(13-16)14-7-10-19-11-8-14/h2-13H,1H3
InChIKeyCUNJFXTUIVTMNP-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.38
Rot. Bonds4

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

3-(2-methylpyrazol-3-yl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one (PubChem CID 91942990) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-(2-methylpyrazol-3-yl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-methylpyrazol-3-yl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one
PubChem CID91942990
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name3-(2-methylpyrazol-3-yl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one
SMILESCn1nccc1C=CC(=O)c1cccc(-c2ccncc2)c1
InChIInChI=1S/C18H15N3O/c1-21-17(9-12-20-21)5-6-18(22)16-4-2-3-15(13-16)14-7-10-19-11-8-14/h2-13H,1H3
InChIKeyCUNJFXTUIVTMNP-UHFFFAOYSA-N
XLogP3.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.38
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)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19553006
(E)-3-(2-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557362
(E)-1-(2,4-dihydroxyphenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19540752
(E)-3-(4-amino-3-nitrophenyl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one
CID 166206587
(E)-1-(3-phenylphenyl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
CID 167905585
methyl 3-pyridin-4-ylbenzoate
CID 5152687
(E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 122635097
(E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19582262
(E)-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562857
3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid
CID 98831141
1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole
CID 166472401
ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate
CID 77230263

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrazol-3-yl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2-methylpyrazol-3-yl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one (CID 91942990) is 3-(2-methylpyrazol-3-yl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-methylpyrazol-3-yl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2-methylpyrazol-3-yl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one is Cn1nccc1C=CC(=O)c1cccc(-c2ccncc2)c1.
What is the InChIKey of 3-(2-methylpyrazol-3-yl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is CUNJFXTUIVTMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-21-17(9-12-20-21)5-6-18(22)16-4-2-3-15(13-16)14-7-10-19-11-8-14/h2-13H,1H3.
What are the key properties of 3-(2-methylpyrazol-3-yl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one?
3-(2-methylpyrazol-3-yl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 289.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrazol-3-yl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 91942990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).