3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-one

C9H9F3N2O — CID 79642611

IUPAC3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-one
SMILESO=C1CCC(n2cc(C(F)(F)F)cn2)C1
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)6-4-13-14(5-6)7-1-2-8(15)3-7/h4-5,7H,1-3H2
InChIKeyIINMRCRUPHATTM-UHFFFAOYSA-N
MW218.18 g/mol
LogP2.20
Rot. Bonds1

About 3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-one

3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-one (PubChem CID 79642611) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-one
PubChem CID79642611
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-one
SMILESO=C1CCC(n2cc(C(F)(F)F)cn2)C1
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)6-4-13-14(5-6)7-1-2-8(15)3-7/h4-5,7H,1-3H2
InChIKeyIINMRCRUPHATTM-UHFFFAOYSA-N
XLogP2.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-one?
The IUPAC name of 3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-one (CID 79642611) is 3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-one.
What is the SMILES notation for 3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-one?
The canonical SMILES for 3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-one is O=C1CCC(n2cc(C(F)(F)F)cn2)C1.
What is the InChIKey of 3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-one?
The InChIKey is IINMRCRUPHATTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c10-9(11,12)6-4-13-14(5-6)7-1-2-8(15)3-7/h4-5,7H,1-3H2.
What are the key properties of 3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-one?
3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-one has a molecular weight of 218.18 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-one is sourced from PubChem (CID 79642611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).