(3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one

C13H17F3N2O — CID 168906940

IUPAC(3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
SMILESCC(C)n1nc(C(F)(F)F)cc1[C@H]1CCCC(=O)C1
InChIInChI=1S/C13H17F3N2O/c1-8(2)18-11(7-12(17-18)13(14,15)16)9-4-3-5-10(19)6-9/h7-9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyFQIGPNMVKIGDML-VIFPVBQESA-N
MW274.29 g/mol
LogP3.71
Rot. Bonds2

About (3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one

(3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one (PubChem CID 168906940) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is (3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
PubChem CID168906940
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name(3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
SMILESCC(C)n1nc(C(F)(F)F)cc1[C@H]1CCCC(=O)C1
InChIInChI=1S/C13H17F3N2O/c1-8(2)18-11(7-12(17-18)13(14,15)16)9-4-3-5-10(19)6-9/h7-9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyFQIGPNMVKIGDML-VIFPVBQESA-N
XLogP3.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one?
The IUPAC name of (3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one (CID 168906940) is (3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for (3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one?
The canonical SMILES for (3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one is CC(C)n1nc(C(F)(F)F)cc1[C@H]1CCCC(=O)C1.
What is the InChIKey of (3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one?
The InChIKey is FQIGPNMVKIGDML-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-8(2)18-11(7-12(17-18)13(14,15)16)9-4-3-5-10(19)6-9/h7-9H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one?
(3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one has a molecular weight of 274.29 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 168906940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).