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

C16H18N2O — CID 19557341

IUPAC(E)-3-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C(=O)/C=C/c2ccn(C)n2)cc1
InChIInChI=1S/C16H18N2O/c1-12(2)13-4-6-14(7-5-13)16(19)9-8-15-10-11-18(3)17-15/h4-12H,1-3H3/b9-8+
InChIKeyDVPABGWKDSURNL-CMDGGOBGSA-N
MW254.33 g/mol
LogP3.44
Rot. Bonds4

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

(E)-3-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 19557341) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is (E)-3-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID19557341
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name(E)-3-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C(=O)/C=C/c2ccn(C)n2)cc1
InChIInChI=1S/C16H18N2O/c1-12(2)13-4-6-14(7-5-13)16(19)9-8-15-10-11-18(3)17-15/h4-12H,1-3H3/b9-8+
InChIKeyDVPABGWKDSURNL-CMDGGOBGSA-N
XLogP3.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 19557341) is (E)-3-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is CC(C)c1ccc(C(=O)/C=C/c2ccn(C)n2)cc1.
What is the InChIKey of (E)-3-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is DVPABGWKDSURNL-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18N2O/c1-12(2)13-4-6-14(7-5-13)16(19)9-8-15-10-11-18(3)17-15/h4-12H,1-3H3/b9-8+.
What are the key properties of (E)-3-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-3-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 254.33 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19557341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).