1-(2,2-difluoroethyl)-5-propan-2-ylpyrazole;ethane;1-(2-fluoroethyl)-5-methylpyrazole

C16H27F3N4 — CID 169160782

IUPAC1-(2,2-difluoroethyl)-5-propan-2-ylpyrazole;ethane;1-(2-fluoroethyl)-5-methylpyrazole
SMILESCC.CC(C)c1ccnn1CC(F)F.Cc1ccnn1CCF
InChIInChI=1S/C8H12F2N2.C6H9FN2.C2H6/c1-6(2)7-3-4-11-12(7)5-8(9)10;1-6-2-4-8-9(6)5-3-7;1-2/h3-4,6,8H,5H2,1-2H3;2,4H,3,5H2,1H3;1-2H3
InChIKeyBRYPTVHOCCQIHI-UHFFFAOYSA-N
MW332.41 g/mol
LogP4.46
Rot. Bonds5

About 1-(2,2-difluoroethyl)-5-propan-2-ylpyrazole;ethane;1-(2-fluoroethyl)-5-methylpyrazole

1-(2,2-difluoroethyl)-5-propan-2-ylpyrazole;ethane;1-(2-fluoroethyl)-5-methylpyrazole (PubChem CID 169160782) has the molecular formula C16H27F3N4 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-propan-2-ylpyrazole;ethane;1-(2-fluoroethyl)-5-methylpyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5-propan-2-ylpyrazole;ethane;1-(2-fluoroethyl)-5-methylpyrazole
PubChem CID169160782
Molecular FormulaC16H27F3N4
Molecular Weight332.41 g/mol
Exact Mass332.22
IUPAC Name1-(2,2-difluoroethyl)-5-propan-2-ylpyrazole;ethane;1-(2-fluoroethyl)-5-methylpyrazole
SMILESCC.CC(C)c1ccnn1CC(F)F.Cc1ccnn1CCF
InChIInChI=1S/C8H12F2N2.C6H9FN2.C2H6/c1-6(2)7-3-4-11-12(7)5-8(9)10;1-6-2-4-8-9(6)5-3-7;1-2/h3-4,6,8H,5H2,1-2H3;2,4H,3,5H2,1H3;1-2H3
InChIKeyBRYPTVHOCCQIHI-UHFFFAOYSA-N
XLogP4.46
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-methyl-3-(5-methylpyrazol-1-yl)propan-1-amine
CID 42552286
1-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropan-1-one
CID 118673436
ethane;N-methyl-2-(5-methylpyrazol-1-yl)ethanamine
CID 156847760
5-methyl-1-(2-phenylethyl)pyrazole
CID 10419930
1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole
CID 166499981
ethane;2-[2-(5-propan-2-ylpyrazol-1-yl)ethoxy]ethanol
CID 168904377
3,3,3-trifluoro-2-[(5-methylpyrazol-1-yl)methyl]propan-1-amine
CID 103366605
2-[2-(2-methylpropyl)pyrazol-3-yl]propan-1-amine
CID 83875873
2-(5-methylpyrazol-1-yl)-1-(oxolan-3-yl)ethanamine
CID 104747821
1-(oxetan-3-ylmethyl)-5-propan-2-ylpyrazole
CID 176980655
1-amino-2-methyl-4-(5-methylpyrazol-1-yl)butan-2-ol
CID 64818780
1-[(4-fluorophenyl)methyl]-5-methylpyrazole
CID 63278751

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-propan-2-ylpyrazole;ethane;1-(2-fluoroethyl)-5-methylpyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-5-propan-2-ylpyrazole;ethane;1-(2-fluoroethyl)-5-methylpyrazole (CID 169160782) is 1-(2,2-difluoroethyl)-5-propan-2-ylpyrazole;ethane;1-(2-fluoroethyl)-5-methylpyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5-propan-2-ylpyrazole;ethane;1-(2-fluoroethyl)-5-methylpyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-5-propan-2-ylpyrazole;ethane;1-(2-fluoroethyl)-5-methylpyrazole is CC.CC(C)c1ccnn1CC(F)F.Cc1ccnn1CCF.
What is the InChIKey of 1-(2,2-difluoroethyl)-5-propan-2-ylpyrazole;ethane;1-(2-fluoroethyl)-5-methylpyrazole?
The InChIKey is BRYPTVHOCCQIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2.C6H9FN2.C2H6/c1-6(2)7-3-4-11-12(7)5-8(9)10;1-6-2-4-8-9(6)5-3-7;1-2/h3-4,6,8H,5H2,1-2H3;2,4H,3,5H2,1H3;1-2H3.
What are the key properties of 1-(2,2-difluoroethyl)-5-propan-2-ylpyrazole;ethane;1-(2-fluoroethyl)-5-methylpyrazole?
1-(2,2-difluoroethyl)-5-propan-2-ylpyrazole;ethane;1-(2-fluoroethyl)-5-methylpyrazole has a molecular weight of 332.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5-propan-2-ylpyrazole;ethane;1-(2-fluoroethyl)-5-methylpyrazole is sourced from PubChem (CID 169160782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).