(5S)-5-[5-fluoro-2-(1H-pyrazol-4-yl)phenyl]-3-methylideneoxolan-2-one

C14H11FN2O2 — CID 178146750

IUPAC(5S)-5-[5-fluoro-2-(1H-pyrazol-4-yl)phenyl]-3-methylideneoxolan-2-one
SMILESC=C1C[C@@H](c2cc(F)ccc2-c2cn[nH]c2)OC1=O
InChIInChI=1S/C14H11FN2O2/c1-8-4-13(19-14(8)18)12-5-10(15)2-3-11(12)9-6-16-17-7-9/h2-3,5-7,13H,1,4H2,(H,16,17)/t13-/m0/s1
InChIKeyYYQRRKGYHIUIHT-ZDUSSCGKSA-N
MW258.25 g/mol
LogP2.76
Rot. Bonds2

About (5S)-5-[5-fluoro-2-(1H-pyrazol-4-yl)phenyl]-3-methylideneoxolan-2-one

(5S)-5-[5-fluoro-2-(1H-pyrazol-4-yl)phenyl]-3-methylideneoxolan-2-one (PubChem CID 178146750) has the molecular formula C14H11FN2O2 and a molecular weight of 258.25 g/mol. Its IUPAC name is (5S)-5-[5-fluoro-2-(1H-pyrazol-4-yl)phenyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[5-fluoro-2-(1H-pyrazol-4-yl)phenyl]-3-methylideneoxolan-2-one
PubChem CID178146750
Molecular FormulaC14H11FN2O2
Molecular Weight258.25 g/mol
Exact Mass258.08
IUPAC Name(5S)-5-[5-fluoro-2-(1H-pyrazol-4-yl)phenyl]-3-methylideneoxolan-2-one
SMILESC=C1C[C@@H](c2cc(F)ccc2-c2cn[nH]c2)OC1=O
InChIInChI=1S/C14H11FN2O2/c1-8-4-13(19-14(8)18)12-5-10(15)2-3-11(12)9-6-16-17-7-9/h2-3,5-7,13H,1,4H2,(H,16,17)/t13-/m0/s1
InChIKeyYYQRRKGYHIUIHT-ZDUSSCGKSA-N
XLogP2.76
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-1H-pyrazole
CID 15376482
7-fluoro-4-(1H-pyrazol-4-yl)-1H-quinazolin-2-one
CID 105487560
6-(1-cyclopropylethylamino)-9-fluoro-4-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375441
4-(2-fluorophenyl)-1H-pyrazole;hydrochloride
CID 66953451
3-methylidene-5-(3-phenoxyphenyl)oxolan-2-one
CID 10754217
tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate
CID 167421559
5-(1H-pyrazol-4-yl)-1H-pyridazin-6-one
CID 154416105
5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one
CID 168869944
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-hydroxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662948
4,18-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
CID 71144937
3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
CID 138567307
[7-(1H-pyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 56716314

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-fluoro-2-(1H-pyrazol-4-yl)phenyl]-3-methylideneoxolan-2-one?
The IUPAC name of (5S)-5-[5-fluoro-2-(1H-pyrazol-4-yl)phenyl]-3-methylideneoxolan-2-one (CID 178146750) is (5S)-5-[5-fluoro-2-(1H-pyrazol-4-yl)phenyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (5S)-5-[5-fluoro-2-(1H-pyrazol-4-yl)phenyl]-3-methylideneoxolan-2-one?
The canonical SMILES for (5S)-5-[5-fluoro-2-(1H-pyrazol-4-yl)phenyl]-3-methylideneoxolan-2-one is C=C1C[C@@H](c2cc(F)ccc2-c2cn[nH]c2)OC1=O.
What is the InChIKey of (5S)-5-[5-fluoro-2-(1H-pyrazol-4-yl)phenyl]-3-methylideneoxolan-2-one?
The InChIKey is YYQRRKGYHIUIHT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H11FN2O2/c1-8-4-13(19-14(8)18)12-5-10(15)2-3-11(12)9-6-16-17-7-9/h2-3,5-7,13H,1,4H2,(H,16,17)/t13-/m0/s1.
What are the key properties of (5S)-5-[5-fluoro-2-(1H-pyrazol-4-yl)phenyl]-3-methylideneoxolan-2-one?
(5S)-5-[5-fluoro-2-(1H-pyrazol-4-yl)phenyl]-3-methylideneoxolan-2-one has a molecular weight of 258.25 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-fluoro-2-(1H-pyrazol-4-yl)phenyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 178146750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).