1-butyl-5-methoxy-3-(trifluoromethyl)pyrazole

C9H13F3N2O — CID 151494719

IUPAC1-butyl-5-methoxy-3-(trifluoromethyl)pyrazole
SMILESCCCCn1nc(C(F)(F)F)cc1OC
InChIInChI=1S/C9H13F3N2O/c1-3-4-5-14-8(15-2)6-7(13-14)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyPPEJNLDUKTYKRC-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.71
Rot. Bonds4

About 1-butyl-5-methoxy-3-(trifluoromethyl)pyrazole

1-butyl-5-methoxy-3-(trifluoromethyl)pyrazole (PubChem CID 151494719) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-butyl-5-methoxy-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-butyl-5-methoxy-3-(trifluoromethyl)pyrazole
PubChem CID151494719
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1-butyl-5-methoxy-3-(trifluoromethyl)pyrazole
SMILESCCCCn1nc(C(F)(F)F)cc1OC
InChIInChI=1S/C9H13F3N2O/c1-3-4-5-14-8(15-2)6-7(13-14)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyPPEJNLDUKTYKRC-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-methoxy-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-butyl-5-methoxy-3-(trifluoromethyl)pyrazole (CID 151494719) is 1-butyl-5-methoxy-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-butyl-5-methoxy-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-butyl-5-methoxy-3-(trifluoromethyl)pyrazole is CCCCn1nc(C(F)(F)F)cc1OC.
What is the InChIKey of 1-butyl-5-methoxy-3-(trifluoromethyl)pyrazole?
The InChIKey is PPEJNLDUKTYKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-3-4-5-14-8(15-2)6-7(13-14)9(10,11)12/h6H,3-5H2,1-2H3.
What are the key properties of 1-butyl-5-methoxy-3-(trifluoromethyl)pyrazole?
1-butyl-5-methoxy-3-(trifluoromethyl)pyrazole has a molecular weight of 222.21 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methoxy-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 151494719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).