1-[[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one

C18H17F4N3O2 — CID 24951947

IUPAC1-[[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1F
InChIInChI=1S/C18H17F4N3O2/c19-14-8-12(4-3-11(14)9-24-6-1-2-16(24)26)25-15-10-27-7-5-13(15)17(23-25)18(20,21)22/h3-4,8H,1-2,5-7,9-10H2
InChIKeyKZYGGKQIKORKBT-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.23
Rot. Bonds3

About 1-[[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one

1-[[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 24951947) has the molecular formula C18H17F4N3O2 and a molecular weight of 383.35 g/mol. Its IUPAC name is 1-[[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one
PubChem CID24951947
Molecular FormulaC18H17F4N3O2
Molecular Weight383.35 g/mol
Exact Mass383.13
IUPAC Name1-[[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1F
InChIInChI=1S/C18H17F4N3O2/c19-14-8-12(4-3-11(14)9-24-6-1-2-16(24)26)25-15-10-27-7-5-13(15)17(23-25)18(20,21)22/h3-4,8H,1-2,5-7,9-10H2
InChIKeyKZYGGKQIKORKBT-UHFFFAOYSA-N
XLogP3.23
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one (CID 24951947) is 1-[[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1F.
What is the InChIKey of 1-[[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is KZYGGKQIKORKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O2/c19-14-8-12(4-3-11(14)9-24-6-1-2-16(24)26)25-15-10-27-7-5-13(15)17(23-25)18(20,21)22/h3-4,8H,1-2,5-7,9-10H2.
What are the key properties of 1-[[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one?
1-[[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 383.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 24951947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).