3-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]pyrazole

C9H13F3N2O — CID 156717552

IUPAC3-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]pyrazole
SMILESCC(C)c1ccn(CCOC(F)(F)F)n1
InChIInChI=1S/C9H13F3N2O/c1-7(2)8-3-4-14(13-8)5-6-15-9(10,11)12/h3-4,7H,5-6H2,1-2H3
InChIKeyNITBDNVSLQQIFY-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.54
Rot. Bonds4

About 3-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]pyrazole

3-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]pyrazole (PubChem CID 156717552) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 3-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]pyrazole.

Molecular Properties

Compound Name3-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]pyrazole
PubChem CID156717552
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name3-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]pyrazole
SMILESCC(C)c1ccn(CCOC(F)(F)F)n1
InChIInChI=1S/C9H13F3N2O/c1-7(2)8-3-4-14(13-8)5-6-15-9(10,11)12/h3-4,7H,5-6H2,1-2H3
InChIKeyNITBDNVSLQQIFY-UHFFFAOYSA-N
XLogP2.54
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]pyrazole?
The IUPAC name of 3-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]pyrazole (CID 156717552) is 3-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]pyrazole.
What is the SMILES notation for 3-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]pyrazole?
The canonical SMILES for 3-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]pyrazole is CC(C)c1ccn(CCOC(F)(F)F)n1.
What is the InChIKey of 3-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]pyrazole?
The InChIKey is NITBDNVSLQQIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-7(2)8-3-4-14(13-8)5-6-15-9(10,11)12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 3-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]pyrazole?
3-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]pyrazole has a molecular weight of 222.21 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]pyrazole is sourced from PubChem (CID 156717552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).