3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

C15H14F2N2O — CID 76877974

IUPAC3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCC(C)n1cc(C(=O)C=Cc2ccc(F)cc2F)cn1
InChIInChI=1S/C15H14F2N2O/c1-10(2)19-9-12(8-18-19)15(20)6-4-11-3-5-13(16)7-14(11)17/h3-10H,1-2H3
InChIKeySCLHMEUNTATXCC-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.64
Rot. Bonds4

About 3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 76877974) has the molecular formula C15H14F2N2O and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID76877974
Molecular FormulaC15H14F2N2O
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCC(C)n1cc(C(=O)C=Cc2ccc(F)cc2F)cn1
InChIInChI=1S/C15H14F2N2O/c1-10(2)19-9-12(8-18-19)15(20)6-4-11-3-5-13(16)7-14(11)17/h3-10H,1-2H3
InChIKeySCLHMEUNTATXCC-UHFFFAOYSA-N
XLogP3.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.64
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 3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 76877974) is 3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is CC(C)n1cc(C(=O)C=Cc2ccc(F)cc2F)cn1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is SCLHMEUNTATXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O/c1-10(2)19-9-12(8-18-19)15(20)6-4-11-3-5-13(16)7-14(11)17/h3-10H,1-2H3.
What are the key properties of 3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 276.29 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 76877974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).