(E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C18H17N3O — CID 19567619

IUPAC(E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1C(=O)/C=C/c1ccnc2ccccc12
InChIInChI=1S/C18H17N3O/c1-12-18(13(2)21(3)20-12)17(22)9-8-14-10-11-19-16-7-5-4-6-15(14)16/h4-11H,1-3H3/b9-8+
InChIKeyQONAGFXOLQPDTA-CMDGGOBGSA-N
MW291.35 g/mol
LogP3.48
Rot. Bonds3

About (E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

(E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19567619) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19567619
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name(E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1C(=O)/C=C/c1ccnc2ccccc12
InChIInChI=1S/C18H17N3O/c1-12-18(13(2)21(3)20-12)17(22)9-8-14-10-11-19-16-7-5-4-6-15(14)16/h4-11H,1-3H3/b9-8+
InChIKeyQONAGFXOLQPDTA-CMDGGOBGSA-N
XLogP3.48
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.48
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)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 19567619) is (E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(C)c(C)c1C(=O)/C=C/c1ccnc2ccccc12.
What is the InChIKey of (E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is QONAGFXOLQPDTA-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17N3O/c1-12-18(13(2)21(3)20-12)17(22)9-8-14-10-11-19-16-7-5-4-6-15(14)16/h4-11H,1-3H3/b9-8+.
What are the key properties of (E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 291.35 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19567619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).