1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one

C13H17F3N2O — CID 165029837

IUPAC1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one
SMILESC[C@@H]1CCCC[C@H]1c1cc(CC(=O)C(F)(F)F)n[nH]1
InChIInChI=1S/C13H17F3N2O/c1-8-4-2-3-5-10(8)11-6-9(17-18-11)7-12(19)13(14,15)16/h6,8,10H,2-5,7H2,1H3,(H,17,18)/t8-,10-/m1/s1
InChIKeyFZRCURPBUSCBLQ-PSASIEDQSA-N
MW274.29 g/mol
LogP3.38
Rot. Bonds3

About 1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one

1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one (PubChem CID 165029837) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one
PubChem CID165029837
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one
SMILESC[C@@H]1CCCC[C@H]1c1cc(CC(=O)C(F)(F)F)n[nH]1
InChIInChI=1S/C13H17F3N2O/c1-8-4-2-3-5-10(8)11-6-9(17-18-11)7-12(19)13(14,15)16/h6,8,10H,2-5,7H2,1H3,(H,17,18)/t8-,10-/m1/s1
InChIKeyFZRCURPBUSCBLQ-PSASIEDQSA-N
XLogP3.38
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one (CID 165029837) is 1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one is C[C@@H]1CCCC[C@H]1c1cc(CC(=O)C(F)(F)F)n[nH]1.
What is the InChIKey of 1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one?
The InChIKey is FZRCURPBUSCBLQ-PSASIEDQSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-8-4-2-3-5-10(8)11-6-9(17-18-11)7-12(19)13(14,15)16/h6,8,10H,2-5,7H2,1H3,(H,17,18)/t8-,10-/m1/s1.
What are the key properties of 1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one?
1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one has a molecular weight of 274.29 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one is sourced from PubChem (CID 165029837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).