1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane

C17H22F2N2O2 — CID 156714612

IUPAC1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane
SMILESC=C(CO)CCC(=O)N1N=CCC1c1cc(F)cc(F)c1.CC
InChIInChI=1S/C15H16F2N2O2.C2H6/c1-10(9-20)2-3-15(21)19-14(4-5-18-19)11-6-12(16)8-13(17)7-11;1-2/h5-8,14,20H,1-4,9H2;1-2H3
InChIKeyOCOGEDCIHQICAY-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.58
Rot. Bonds5

About 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane

1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane (PubChem CID 156714612) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane.

Molecular Properties

Compound Name1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane
PubChem CID156714612
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane
SMILESC=C(CO)CCC(=O)N1N=CCC1c1cc(F)cc(F)c1.CC
InChIInChI=1S/C15H16F2N2O2.C2H6/c1-10(9-20)2-3-15(21)19-14(4-5-18-19)11-6-12(16)8-13(17)7-11;1-2/h5-8,14,20H,1-4,9H2;1-2H3
InChIKeyOCOGEDCIHQICAY-UHFFFAOYSA-N
XLogP3.58
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one
CID 156715005
2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one
CID 156714730
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one
CID 156715030
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(5-methylpyrazolo[4,5-b]pyridin-1-yl)methyl]pent-4-en-1-one
CID 156714569
1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile
CID 156714811
3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 134600413
azetidin-1-yl-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 162385835
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone
CID 157178880
5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one
CID 156714827
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one
CID 156714993
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(4-fluorophenyl)methylidene]azetidin-1-yl]methanone
CID 157175016
[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone
CID 153366893

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane?
The IUPAC name of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane (CID 156714612) is 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane.
What is the SMILES notation for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane?
The canonical SMILES for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane is C=C(CO)CCC(=O)N1N=CCC1c1cc(F)cc(F)c1.CC.
What is the InChIKey of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane?
The InChIKey is OCOGEDCIHQICAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O2.C2H6/c1-10(9-20)2-3-15(21)19-14(4-5-18-19)11-6-12(16)8-13(17)7-11;1-2/h5-8,14,20H,1-4,9H2;1-2H3.
What are the key properties of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane?
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane has a molecular weight of 324.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane is sourced from PubChem (CID 156714612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).