[(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate

C21H17FN2O4 — CID 7726961

IUPAC[(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)O[C@H]2CCOC2=O)cc1
InChIInChI=1S/C21H17FN2O4/c1-13-2-4-14(5-3-13)19-17(20(25)28-18-10-11-27-21(18)26)12-24(23-19)16-8-6-15(22)7-9-16/h2-9,12,18H,10-11H2,1H3/t18-/m0/s1
InChIKeyVPAQYMOFMOZDLG-SFHVURJKSA-N
MW380.38 g/mol
LogP3.46
Rot. Bonds4

About [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate

[(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate (PubChem CID 7726961) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
PubChem CID7726961
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name[(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)O[C@H]2CCOC2=O)cc1
InChIInChI=1S/C21H17FN2O4/c1-13-2-4-14(5-3-13)19-17(20(25)28-18-10-11-27-21(18)26)12-24(23-19)16-8-6-15(22)7-9-16/h2-9,12,18H,10-11H2,1H3/t18-/m0/s1
InChIKeyVPAQYMOFMOZDLG-SFHVURJKSA-N
XLogP3.46
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate (CID 7726961) is [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate is Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)O[C@H]2CCOC2=O)cc1.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate?
The InChIKey is VPAQYMOFMOZDLG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17FN2O4/c1-13-2-4-14(5-3-13)19-17(20(25)28-18-10-11-27-21(18)26)12-24(23-19)16-8-6-15(22)7-9-16/h2-9,12,18H,10-11H2,1H3/t18-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate?
[(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 7726961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).