2-(4-chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

C19H22ClF3N2O3 — CID 15999266

IUPAC2-(4-chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2N=C(C3CCCCC3)CC2(O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H22ClF3N2O3/c1-12-9-14(7-8-15(12)20)28-11-17(26)25-18(27,19(21,22)23)10-16(24-25)13-5-3-2-4-6-13/h7-9,13,27H,2-6,10-11H2,1H3
InChIKeySPCNGRRVOUCIPN-UHFFFAOYSA-N
MW418.84 g/mol
LogP4.45
Rot. Bonds4

About 2-(4-chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

2-(4-chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 15999266) has the molecular formula C19H22ClF3N2O3 and a molecular weight of 418.84 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID15999266
Molecular FormulaC19H22ClF3N2O3
Molecular Weight418.84 g/mol
Exact Mass418.13
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2N=C(C3CCCCC3)CC2(O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H22ClF3N2O3/c1-12-9-14(7-8-15(12)20)28-11-17(26)25-18(27,19(21,22)23)10-16(24-25)13-5-3-2-4-6-13/h7-9,13,27H,2-6,10-11H2,1H3
InChIKeySPCNGRRVOUCIPN-UHFFFAOYSA-N
XLogP4.45
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 15999266) is 2-(4-chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is Cc1cc(OCC(=O)N2N=C(C3CCCCC3)CC2(O)C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is SPCNGRRVOUCIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N2O3/c1-12-9-14(7-8-15(12)20)28-11-17(26)25-18(27,19(21,22)23)10-16(24-25)13-5-3-2-4-6-13/h7-9,13,27H,2-6,10-11H2,1H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(4-chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 418.84 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 15999266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).