(E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one

C16H13N3O — CID 19565455

IUPAC(E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one
SMILESCn1ccc(C(=O)/C=C/c2ccnc3ccccc23)n1
InChIInChI=1S/C16H13N3O/c1-19-11-9-15(18-19)16(20)7-6-12-8-10-17-14-5-3-2-4-13(12)14/h2-11H,1H3/b7-6+
InChIKeyXBZZNEPBFAINJU-VOTSOKGWSA-N
MW263.30 g/mol
LogP2.86
Rot. Bonds3

About (E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one

(E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one (PubChem CID 19565455) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is (E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one
PubChem CID19565455
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name(E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one
SMILESCn1ccc(C(=O)/C=C/c2ccnc3ccccc23)n1
InChIInChI=1S/C16H13N3O/c1-19-11-9-15(18-19)16(20)7-6-12-8-10-17-14-5-3-2-4-13(12)14/h2-11H,1H3/b7-6+
InChIKeyXBZZNEPBFAINJU-VOTSOKGWSA-N
XLogP2.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one (CID 19565455) is (E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one is Cn1ccc(C(=O)/C=C/c2ccnc3ccccc23)n1.
What is the InChIKey of (E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one?
The InChIKey is XBZZNEPBFAINJU-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H13N3O/c1-19-11-9-15(18-19)16(20)7-6-12-8-10-17-14-5-3-2-4-13(12)14/h2-11H,1H3/b7-6+.
What are the key properties of (E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one?
(E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one has a molecular weight of 263.30 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one is sourced from PubChem (CID 19565455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).