[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone

C20H16F3N3O2 — CID 99821898

IUPAC[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone
SMILESO=C(c1nn(-c2ccc(F)cc2)cc1O)N1CC[C@H](c2c(F)cccc2F)C1
InChIInChI=1S/C20H16F3N3O2/c21-13-4-6-14(7-5-13)26-11-17(27)19(24-26)20(28)25-9-8-12(10-25)18-15(22)2-1-3-16(18)23/h1-7,11-12,27H,8-10H2/t12-/m0/s1
InChIKeyUNKUEXCIGUTRBS-LBPRGKRZSA-N
MW387.36 g/mol
LogP3.62
Rot. Bonds3

About [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone

[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone (PubChem CID 99821898) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone
PubChem CID99821898
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone
SMILESO=C(c1nn(-c2ccc(F)cc2)cc1O)N1CC[C@H](c2c(F)cccc2F)C1
InChIInChI=1S/C20H16F3N3O2/c21-13-4-6-14(7-5-13)26-11-17(27)19(24-26)20(28)25-9-8-12(10-25)18-15(22)2-1-3-16(18)23/h1-7,11-12,27H,8-10H2/t12-/m0/s1
InChIKeyUNKUEXCIGUTRBS-LBPRGKRZSA-N
XLogP3.62
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone?
The IUPAC name of [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone (CID 99821898) is [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone.
What is the SMILES notation for [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone?
The canonical SMILES for [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone is O=C(c1nn(-c2ccc(F)cc2)cc1O)N1CC[C@H](c2c(F)cccc2F)C1.
What is the InChIKey of [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone?
The InChIKey is UNKUEXCIGUTRBS-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c21-13-4-6-14(7-5-13)26-11-17(27)19(24-26)20(28)25-9-8-12(10-25)18-15(22)2-1-3-16(18)23/h1-7,11-12,27H,8-10H2/t12-/m0/s1.
What are the key properties of [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone?
[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone has a molecular weight of 387.36 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]methanone is sourced from PubChem (CID 99821898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).