3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]propan-1-one

C16H21F2N5O2 — CID 110203241

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]propan-1-one
SMILESCCc1noc([C@@H]2CC(F)(F)CN2C(=O)CCc2c(C)n[nH]c2C)n1
InChIInChI=1S/C16H21F2N5O2/c1-4-13-19-15(25-22-13)12-7-16(17,18)8-23(12)14(24)6-5-11-9(2)20-21-10(11)3/h12H,4-8H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyYORWSURTSKRCBM-LBPRGKRZSA-N
MW353.37 g/mol
LogP2.51
Rot. Bonds5

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]propan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]propan-1-one (PubChem CID 110203241) has the molecular formula C16H21F2N5O2 and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]propan-1-one
PubChem CID110203241
Molecular FormulaC16H21F2N5O2
Molecular Weight353.37 g/mol
Exact Mass353.17
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]propan-1-one
SMILESCCc1noc([C@@H]2CC(F)(F)CN2C(=O)CCc2c(C)n[nH]c2C)n1
InChIInChI=1S/C16H21F2N5O2/c1-4-13-19-15(25-22-13)12-7-16(17,18)8-23(12)14(24)6-5-11-9(2)20-21-10(11)3/h12H,4-8H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyYORWSURTSKRCBM-LBPRGKRZSA-N
XLogP2.51
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]propan-1-one (CID 110203241) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]propan-1-one is CCc1noc([C@@H]2CC(F)(F)CN2C(=O)CCc2c(C)n[nH]c2C)n1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]propan-1-one?
The InChIKey is YORWSURTSKRCBM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21F2N5O2/c1-4-13-19-15(25-22-13)12-7-16(17,18)8-23(12)14(24)6-5-11-9(2)20-21-10(11)3/h12H,4-8H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]propan-1-one has a molecular weight of 353.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 110203241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).