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

C11H17F3N2O — CID 174551017

IUPAC1-hexyl-5-methoxy-3-(trifluoromethyl)pyrazole
SMILESCCCCCCn1nc(C(F)(F)F)cc1OC
InChIInChI=1S/C11H17F3N2O/c1-3-4-5-6-7-16-10(17-2)8-9(15-16)11(12,13)14/h8H,3-7H2,1-2H3
InChIKeyMIPPPNXODKPTJX-UHFFFAOYSA-N
MW250.26 g/mol
LogP3.49
Rot. Bonds6

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

1-hexyl-5-methoxy-3-(trifluoromethyl)pyrazole (PubChem CID 174551017) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-hexyl-5-methoxy-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-hexyl-5-methoxy-3-(trifluoromethyl)pyrazole
PubChem CID174551017
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name1-hexyl-5-methoxy-3-(trifluoromethyl)pyrazole
SMILESCCCCCCn1nc(C(F)(F)F)cc1OC
InChIInChI=1S/C11H17F3N2O/c1-3-4-5-6-7-16-10(17-2)8-9(15-16)11(12,13)14/h8H,3-7H2,1-2H3
InChIKeyMIPPPNXODKPTJX-UHFFFAOYSA-N
XLogP3.49
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-methoxy-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-hexyl-5-methoxy-3-(trifluoromethyl)pyrazole (CID 174551017) is 1-hexyl-5-methoxy-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-hexyl-5-methoxy-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-hexyl-5-methoxy-3-(trifluoromethyl)pyrazole is CCCCCCn1nc(C(F)(F)F)cc1OC.
What is the InChIKey of 1-hexyl-5-methoxy-3-(trifluoromethyl)pyrazole?
The InChIKey is MIPPPNXODKPTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-3-4-5-6-7-16-10(17-2)8-9(15-16)11(12,13)14/h8H,3-7H2,1-2H3.
What are the key properties of 1-hexyl-5-methoxy-3-(trifluoromethyl)pyrazole?
1-hexyl-5-methoxy-3-(trifluoromethyl)pyrazole has a molecular weight of 250.26 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-methoxy-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 174551017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).