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

C18H17F4N3O2 — CID 24953017

IUPAC1-[[3-fluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCOC3)c(F)c1
InChIInChI=1S/C18H17F4N3O2/c19-13-8-11(9-24-6-1-2-16(24)26)3-4-15(13)25-14-5-7-27-10-12(14)17(23-25)18(20,21)22/h3-4,8H,1-2,5-7,9-10H2
InChIKeyDUYSLRXTUBAPCO-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.23
Rot. Bonds3

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

1-[[3-fluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 24953017) has the molecular formula C18H17F4N3O2 and a molecular weight of 383.35 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-fluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one
PubChem CID24953017
Molecular FormulaC18H17F4N3O2
Molecular Weight383.35 g/mol
Exact Mass383.13
IUPAC Name1-[[3-fluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCOC3)c(F)c1
InChIInChI=1S/C18H17F4N3O2/c19-13-8-11(9-24-6-1-2-16(24)26)3-4-15(13)25-14-5-7-27-10-12(14)17(23-25)18(20,21)22/h3-4,8H,1-2,5-7,9-10H2
InChIKeyDUYSLRXTUBAPCO-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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Related Compounds

1-[[4-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]phenyl]methyl]pyrrolidin-2-one
CID 24952307
N-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide
CID 169372834
1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one
CID 159415852
1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone
CID 59351123
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
1-[(2S)-5-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-2-one
CID 25014502
2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 24953725
methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
2,4-dimethyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide
CID 90615685
1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one
CID 102246471
methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
CID 106698768
1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one
CID 114012007

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3-fluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one (CID 24953017) is 1-[[3-fluoro-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-[[3-fluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3-fluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCOC3)c(F)c1.
What is the InChIKey of 1-[[3-fluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is DUYSLRXTUBAPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O2/c19-13-8-11(9-24-6-1-2-16(24)26)3-4-15(13)25-14-5-7-27-10-12(14)17(23-25)18(20,21)22/h3-4,8H,1-2,5-7,9-10H2.
What are the key properties of 1-[[3-fluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one?
1-[[3-fluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]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-[[3-fluoro-4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 24953017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).