3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole

C11H16F2N2O — CID 126763985

IUPAC3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole
SMILESCC1CCOC(c2cc(C(C)(F)F)n[nH]2)C1
InChIInChI=1S/C11H16F2N2O/c1-7-3-4-16-9(5-7)8-6-10(15-14-8)11(2,12)13/h6-7,9H,3-5H2,1-2H3,(H,14,15)
InChIKeyKFAKHHVJCAVXOR-UHFFFAOYSA-N
MW230.26 g/mol
LogP3.01
Rot. Bonds2

About 3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole

3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole (PubChem CID 126763985) has the molecular formula C11H16F2N2O and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole
PubChem CID126763985
Molecular FormulaC11H16F2N2O
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole
SMILESCC1CCOC(c2cc(C(C)(F)F)n[nH]2)C1
InChIInChI=1S/C11H16F2N2O/c1-7-3-4-16-9(5-7)8-6-10(15-14-8)11(2,12)13/h6-7,9H,3-5H2,1-2H3,(H,14,15)
InChIKeyKFAKHHVJCAVXOR-UHFFFAOYSA-N
XLogP3.01
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-propan-2-yl-1H-pyrazole
CID 155554685
5-(1-ethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 71551963
2-methyl-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propan-1-ol
CID 14969646
[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate
CID 126744230
[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate
CID 126744580
[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate
CID 126744626
5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole
CID 141307741
5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole
CID 141430343
5-[(2S)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole
CID 141430344
[[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane
CID 145288955
[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid
CID 152256704
methanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid
CID 159228844

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole?
The IUPAC name of 3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole (CID 126763985) is 3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole.
What is the SMILES notation for 3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole?
The canonical SMILES for 3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole is CC1CCOC(c2cc(C(C)(F)F)n[nH]2)C1.
What is the InChIKey of 3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole?
The InChIKey is KFAKHHVJCAVXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O/c1-7-3-4-16-9(5-7)8-6-10(15-14-8)11(2,12)13/h6-7,9H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole?
3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole has a molecular weight of 230.26 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole is sourced from PubChem (CID 126763985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).