1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(trifluoromethyl)cyclohexan-1-ol

C13H18ClF3N2O2 — CID 114636093

IUPAC1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(trifluoromethyl)cyclohexan-1-ol
SMILESCOCCn1ncc(Cl)c1C1(O)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H18ClF3N2O2/c1-21-7-6-19-11(10(14)8-18-19)12(20)4-2-9(3-5-12)13(15,16)17/h8-9,20H,2-7H2,1H3
InChIKeyZPXYDFAPRSWSBY-UHFFFAOYSA-N
MW326.75 g/mol
LogP3.12
Rot. Bonds4

About 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(trifluoromethyl)cyclohexan-1-ol

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(trifluoromethyl)cyclohexan-1-ol (PubChem CID 114636093) has the molecular formula C13H18ClF3N2O2 and a molecular weight of 326.75 g/mol. Its IUPAC name is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(trifluoromethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(trifluoromethyl)cyclohexan-1-ol
PubChem CID114636093
Molecular FormulaC13H18ClF3N2O2
Molecular Weight326.75 g/mol
Exact Mass326.10
IUPAC Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(trifluoromethyl)cyclohexan-1-ol
SMILESCOCCn1ncc(Cl)c1C1(O)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H18ClF3N2O2/c1-21-7-6-19-11(10(14)8-18-19)12(20)4-2-9(3-5-12)13(15,16)17/h8-9,20H,2-7H2,1H3
InChIKeyZPXYDFAPRSWSBY-UHFFFAOYSA-N
XLogP3.12
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.75
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(trifluoromethyl)cyclohexan-1-ol?
The IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(trifluoromethyl)cyclohexan-1-ol (CID 114636093) is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(trifluoromethyl)cyclohexan-1-ol.
What is the SMILES notation for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(trifluoromethyl)cyclohexan-1-ol?
The canonical SMILES for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(trifluoromethyl)cyclohexan-1-ol is COCCn1ncc(Cl)c1C1(O)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(trifluoromethyl)cyclohexan-1-ol?
The InChIKey is ZPXYDFAPRSWSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N2O2/c1-21-7-6-19-11(10(14)8-18-19)12(20)4-2-9(3-5-12)13(15,16)17/h8-9,20H,2-7H2,1H3.
What are the key properties of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(trifluoromethyl)cyclohexan-1-ol?
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(trifluoromethyl)cyclohexan-1-ol has a molecular weight of 326.75 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(trifluoromethyl)cyclohexan-1-ol is sourced from PubChem (CID 114636093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).