ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one

C23H31FN2O — CID 144798853

IUPACethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one
SMILESCC.CC.CC1=C(C(C)C)C/C(=C\c2cc(-c3ccc(F)cc3)n[nH]2)C1=O
InChIInChI=1S/C19H19FN2O.2C2H6/c1-11(2)17-9-14(19(23)12(17)3)8-16-10-18(22-21-16)13-4-6-15(20)7-5-13;2*1-2/h4-8,10-11H,9H2,1-3H3,(H,21,22);2*1-2H3/b14-8+;;
InChIKeyDQQTZWHWHYFSEP-JPMXUBAOSA-N
MW370.51 g/mol
LogP6.60
Rot. Bonds3

About ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one

ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one (PubChem CID 144798853) has the molecular formula C23H31FN2O and a molecular weight of 370.51 g/mol. Its IUPAC name is ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Nameethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one
PubChem CID144798853
Molecular FormulaC23H31FN2O
Molecular Weight370.51 g/mol
Exact Mass370.24
IUPAC Nameethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one
SMILESCC.CC.CC1=C(C(C)C)C/C(=C\c2cc(-c3ccc(F)cc3)n[nH]2)C1=O
InChIInChI=1S/C19H19FN2O.2C2H6/c1-11(2)17-9-14(19(23)12(17)3)8-16-10-18(22-21-16)13-4-6-15(20)7-5-13;2*1-2/h4-8,10-11H,9H2,1-3H3,(H,21,22);2*1-2H3/b14-8+;;
InChIKeyDQQTZWHWHYFSEP-JPMXUBAOSA-N
XLogP6.60
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-N-(1-phenylpropylideneamino)-1H-pyrazole-3-carboxamide
CID 9616968
3-[3-(3-fluorophenyl)-5-phenyl-1H-pyrazol-4-yl]-1H-pyridazin-6-one
CID 135890958
3-(4-Fluorophenyl)-5-methyl-1H-pyrazole
CID 5239335
3-(2-fluorophenyl)-5-methyl-1H-pyrazole
CID 90712074
Ketone, phenyl 5-phenylpyrazol-3-yl
CID 619103
(5-methyl-3-phenyl-1H-pyrazol-4-yl)-phenylmethanone
CID 10777890
3-(4-fluorophenyl)-1H-pyrazole-5-carbohydrazide
CID 4737210
3-Isopropyl-N'-(1-phenylethylidene)-1H-pyrazole-5-carbohydrazide
CID 5403039
3-Isopropyl-N'-(1-(4-methylphenyl)ethylidene)-1H-pyrazole-5-carbohydrazide
CID 44722292
3-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole
CID 82075520
2-phenyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone
CID 122223794
phenyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 134965714

Frequently Asked Questions

What is the IUPAC name of ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one?
The IUPAC name of ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one (CID 144798853) is ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one.
What is the SMILES notation for ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one?
The canonical SMILES for ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one is CC.CC.CC1=C(C(C)C)C/C(=C\c2cc(-c3ccc(F)cc3)n[nH]2)C1=O.
What is the InChIKey of ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one?
The InChIKey is DQQTZWHWHYFSEP-JPMXUBAOSA-N. The full InChI is InChI=1S/C19H19FN2O.2C2H6/c1-11(2)17-9-14(19(23)12(17)3)8-16-10-18(22-21-16)13-4-6-15(20)7-5-13;2*1-2/h4-8,10-11H,9H2,1-3H3,(H,21,22);2*1-2H3/b14-8+;;.
What are the key properties of ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one?
ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one has a molecular weight of 370.51 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one is sourced from PubChem (CID 144798853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).