1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

C15H19F2N5O2 — CID 110203119

IUPAC1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
SMILESCc1noc([C@@H]2CC(F)(F)CN2C(=O)CCc2c(C)n[nH]c2C)n1
InChIInChI=1S/C15H19F2N5O2/c1-8-11(9(2)20-19-8)4-5-13(23)22-7-15(16,17)6-12(22)14-18-10(3)21-24-14/h12H,4-7H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyNOTUKARLVFVFGI-LBPRGKRZSA-N
MW339.35 g/mol
LogP2.26
Rot. Bonds4

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

1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one (PubChem CID 110203119) has the molecular formula C15H19F2N5O2 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
PubChem CID110203119
Molecular FormulaC15H19F2N5O2
Molecular Weight339.35 g/mol
Exact Mass339.15
IUPAC Name1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
SMILESCc1noc([C@@H]2CC(F)(F)CN2C(=O)CCc2c(C)n[nH]c2C)n1
InChIInChI=1S/C15H19F2N5O2/c1-8-11(9(2)20-19-8)4-5-13(23)22-7-15(16,17)6-12(22)14-18-10(3)21-24-14/h12H,4-7H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyNOTUKARLVFVFGI-LBPRGKRZSA-N
XLogP2.26
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one (CID 110203119) is 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one is Cc1noc([C@@H]2CC(F)(F)CN2C(=O)CCc2c(C)n[nH]c2C)n1.
What is the InChIKey of 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The InChIKey is NOTUKARLVFVFGI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19F2N5O2/c1-8-11(9(2)20-19-8)4-5-13(23)22-7-15(16,17)6-12(22)14-18-10(3)21-24-14/h12H,4-7H2,1-3H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one has a molecular weight of 339.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4-difluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one is sourced from PubChem (CID 110203119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).