1-[[2,6-difluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one

C18H16F5N3O2 — CID 24951946

IUPAC1-[[2,6-difluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1c(F)cc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1F
InChIInChI=1S/C18H16F5N3O2/c19-13-6-10(7-14(20)11(13)8-25-4-1-2-16(25)27)26-15-3-5-28-9-12(15)17(24-26)18(21,22)23/h6-7H,1-5,8-9H2
InChIKeyKSRDECNQNMUKOU-UHFFFAOYSA-N
MW401.34 g/mol
LogP3.36
Rot. Bonds3

About 1-[[2,6-difluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one

1-[[2,6-difluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 24951946) has the molecular formula C18H16F5N3O2 and a molecular weight of 401.34 g/mol. Its IUPAC name is 1-[[2,6-difluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2,6-difluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one
PubChem CID24951946
Molecular FormulaC18H16F5N3O2
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC Name1-[[2,6-difluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1c(F)cc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1F
InChIInChI=1S/C18H16F5N3O2/c19-13-6-10(7-14(20)11(13)8-25-4-1-2-16(25)27)26-15-3-5-28-9-12(15)17(24-26)18(21,22)23/h6-7H,1-5,8-9H2
InChIKeyKSRDECNQNMUKOU-UHFFFAOYSA-N
XLogP3.36
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-difluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[2,6-difluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one (CID 24951946) is 1-[[2,6-difluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[2,6-difluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[2,6-difluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1c(F)cc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1F.
What is the InChIKey of 1-[[2,6-difluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is KSRDECNQNMUKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N3O2/c19-13-6-10(7-14(20)11(13)8-25-4-1-2-16(25)27)26-15-3-5-28-9-12(15)17(24-26)18(21,22)23/h6-7H,1-5,8-9H2.
What are the key properties of 1-[[2,6-difluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one?
1-[[2,6-difluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 401.34 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-difluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 24951946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).