3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole

C14H14ClF3N2O — CID 70811915

IUPAC3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCCCCOc1ccc(Cl)cc1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C14H14ClF3N2O/c1-2-3-6-21-12-5-4-9(15)7-10(12)11-8-13(20-19-11)14(16,17)18/h4-5,7-8H,2-3,6H2,1H3,(H,19,20)
InChIKeyUAYWGBGXPGRTIW-UHFFFAOYSA-N
MW318.73 g/mol
LogP4.93
Rot. Bonds5

About 3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole

3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 70811915) has the molecular formula C14H14ClF3N2O and a molecular weight of 318.73 g/mol. Its IUPAC name is 3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID70811915
Molecular FormulaC14H14ClF3N2O
Molecular Weight318.73 g/mol
Exact Mass318.07
IUPAC Name3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCCCCOc1ccc(Cl)cc1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C14H14ClF3N2O/c1-2-3-6-21-12-5-4-9(15)7-10(12)11-8-13(20-19-11)14(16,17)18/h4-5,7-8H,2-3,6H2,1H3,(H,19,20)
InChIKeyUAYWGBGXPGRTIW-UHFFFAOYSA-N
XLogP4.93
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 70811915) is 3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole is CCCCOc1ccc(Cl)cc1-c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is UAYWGBGXPGRTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2O/c1-2-3-6-21-12-5-4-9(15)7-10(12)11-8-13(20-19-11)14(16,17)18/h4-5,7-8H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole?
3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 318.73 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 70811915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).