5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole

C9H13F3N2O — CID 141307741

IUPAC5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)(C)OCc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C9H13F3N2O/c1-8(2,3)15-5-6-4-7(14-13-6)9(10,11)12/h4H,5H2,1-3H3,(H,13,14)
InChIKeyVBKYDAZDTAWDLH-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.74
Rot. Bonds2

About 5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole

5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 141307741) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole
PubChem CID141307741
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)(C)OCc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C9H13F3N2O/c1-8(2,3)15-5-6-4-7(14-13-6)9(10,11)12/h4H,5H2,1-3H3,(H,13,14)
InChIKeyVBKYDAZDTAWDLH-UHFFFAOYSA-N
XLogP2.74
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-(trifluoromethyl)-1H-pyrazol-5-yl)methanol
CID 10877483
5-(ethoxymethyl)-3-methyl-1H-pyrazole
CID 3146683
3-(methoxymethyl)-5-methyl-1H-pyrazole
CID 12218437
5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 71551962
5-(1-ethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 71551963
5-(diethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 71551964
5-(Diethoxymethyl)-3-methyl-1H-pyrazole
CID 15707953
(3-(Difluoromethyl)-1H-pyrazol-5-yl)methanol
CID 99990010
5-(methoxymethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 57840623
5-(difluoromethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 90981391
5-[fluoro(trifluoromethoxy)methyl]-3-(trifluoromethyl)-1H-pyrazole
CID 124159476
3-(Trifluoromethoxyfluoromethyl)-5-(pentafluoroethyl)-1H-pyrazole
CID 124159478

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole (CID 141307741) is 5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole is CC(C)(C)OCc1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is VBKYDAZDTAWDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-8(2,3)15-5-6-4-7(14-13-6)9(10,11)12/h4H,5H2,1-3H3,(H,13,14).
What are the key properties of 5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole?
5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 222.21 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 141307741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).