1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone

C12H17F2N3O2 — CID 146084067

IUPAC1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CC[C@H](OC(F)F)C1
InChIInChI=1S/C12H17F2N3O2/c1-7-10(8(2)16-15-7)5-11(18)17-4-3-9(6-17)19-12(13)14/h9,12H,3-6H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyKMGIBSOCERTWCO-VIFPVBQESA-N
MW273.28 g/mol
LogP1.41
Rot. Bonds4

About 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone

1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone (PubChem CID 146084067) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
PubChem CID146084067
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Name1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CC[C@H](OC(F)F)C1
InChIInChI=1S/C12H17F2N3O2/c1-7-10(8(2)16-15-7)5-11(18)17-4-3-9(6-17)19-12(13)14/h9,12H,3-6H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyKMGIBSOCERTWCO-VIFPVBQESA-N
XLogP1.41
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(2-fluoroethoxy)azetidin-1-yl]ethanone
CID 126833984
[(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 125161180
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone
CID 131889726
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone
CID 124619104
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 131895050
1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 110126473
1-(4-cyclohexylpiperazin-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 74238007
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 166624279
(3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98533468
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone
CID 92604743
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-4-methyl-3-phenylpiperazin-1-yl]ethanone
CID 124990187
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone
CID 110126793

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone (CID 146084067) is 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone is Cc1n[nH]c(C)c1CC(=O)N1CC[C@H](OC(F)F)C1.
What is the InChIKey of 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The InChIKey is KMGIBSOCERTWCO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-7-10(8(2)16-15-7)5-11(18)17-4-3-9(6-17)19-12(13)14/h9,12H,3-6H2,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone has a molecular weight of 273.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone is sourced from PubChem (CID 146084067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).