[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate

C17H17F3N2O2 — CID 42728117

IUPAC[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate
SMILESCc1cccc(-n2nc(C(F)(F)F)cc2OC(=O)C2CCCC2)c1
InChIInChI=1S/C17H17F3N2O2/c1-11-5-4-8-13(9-11)22-15(10-14(21-22)17(18,19)20)24-16(23)12-6-2-3-7-12/h4-5,8-10,12H,2-3,6-7H2,1H3
InChIKeyOEIQWNNICMMHRL-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.30
Rot. Bonds3

About [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate

[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate (PubChem CID 42728117) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate
PubChem CID42728117
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate
SMILESCc1cccc(-n2nc(C(F)(F)F)cc2OC(=O)C2CCCC2)c1
InChIInChI=1S/C17H17F3N2O2/c1-11-5-4-8-13(9-11)22-15(10-14(21-22)17(18,19)20)24-16(23)12-6-2-3-7-12/h4-5,8-10,12H,2-3,6-7H2,1H3
InChIKeyOEIQWNNICMMHRL-UHFFFAOYSA-N
XLogP4.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate?
The IUPAC name of [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate (CID 42728117) is [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate.
What is the SMILES notation for [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate?
The canonical SMILES for [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate is Cc1cccc(-n2nc(C(F)(F)F)cc2OC(=O)C2CCCC2)c1.
What is the InChIKey of [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate?
The InChIKey is OEIQWNNICMMHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-11-5-4-8-13(9-11)22-15(10-14(21-22)17(18,19)20)24-16(23)12-6-2-3-7-12/h4-5,8-10,12H,2-3,6-7H2,1H3.
What are the key properties of [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate?
[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate has a molecular weight of 338.33 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate is sourced from PubChem (CID 42728117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).