3-(difluoromethyl)-4-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole

C12H18F3N3O — CID 171992763

IUPAC3-(difluoromethyl)-4-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole
SMILESCOCC1(F)CCN(Cc2cn(C)nc2C(F)F)C1
InChIInChI=1S/C12H18F3N3O/c1-17-5-9(10(16-17)11(13)14)6-18-4-3-12(15,7-18)8-19-2/h5,11H,3-4,6-8H2,1-2H3
InChIKeyWNEGVYKIWBVWLB-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.92
Rot. Bonds5

About 3-(difluoromethyl)-4-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole

3-(difluoromethyl)-4-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole (PubChem CID 171992763) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole
PubChem CID171992763
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name3-(difluoromethyl)-4-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole
SMILESCOCC1(F)CCN(Cc2cn(C)nc2C(F)F)C1
InChIInChI=1S/C12H18F3N3O/c1-17-5-9(10(16-17)11(13)14)6-18-4-3-12(15,7-18)8-19-2/h5,11H,3-4,6-8H2,1-2H3
InChIKeyWNEGVYKIWBVWLB-UHFFFAOYSA-N
XLogP1.92
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-5-methyl-1-propyl-1H-pyrazole
CID 77089640
3-(hydroxymethyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 77089974
4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-5-methyl-1-propyl-1H-pyrazole
CID 77093123
1-(methoxymethyl)-N-methyl-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
CID 77094245
4-[2-[5-methyl-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane
CID 99950324
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-(2-methylpropoxy)ethanamine
CID 119051602
1-(1-allyl-5-methyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine
CID 131914942
4-Ethoxy-4-methyl-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine
CID 137971939
2-[4-Methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 58514749
1-(Methoxymethyl)-4-methyl-3-(trifluoromethyl)pyrazole
CID 59146360
3,4-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 89603476
1-(2-Methoxyethyl)-4-methyl-3-(trifluoromethyl)pyrazole
CID 89969662

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole?
The IUPAC name of 3-(difluoromethyl)-4-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole (CID 171992763) is 3-(difluoromethyl)-4-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 3-(difluoromethyl)-4-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 3-(difluoromethyl)-4-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole is COCC1(F)CCN(Cc2cn(C)nc2C(F)F)C1.
What is the InChIKey of 3-(difluoromethyl)-4-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole?
The InChIKey is WNEGVYKIWBVWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-17-5-9(10(16-17)11(13)14)6-18-4-3-12(15,7-18)8-19-2/h5,11H,3-4,6-8H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-4-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole?
3-(difluoromethyl)-4-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole has a molecular weight of 277.29 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 171992763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).