[5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone

C16H20F5N3O3 — CID 166298474

IUPAC[5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone
SMILESO=C(c1c(C(F)(F)F)nn(CCO)c1C(F)F)N1CC2CCCC(O)C2C1
InChIInChI=1S/C16H20F5N3O3/c17-14(18)12-11(13(16(19,20)21)22-24(12)4-5-25)15(27)23-6-8-2-1-3-10(26)9(8)7-23/h8-10,14,25-26H,1-7H2
InChIKeyKJGJCSIGUCHVAW-UHFFFAOYSA-N
MW397.34 g/mol
LogP2.06
Rot. Bonds4

About [5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone

[5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone (PubChem CID 166298474) has the molecular formula C16H20F5N3O3 and a molecular weight of 397.34 g/mol. Its IUPAC name is [5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone
PubChem CID166298474
Molecular FormulaC16H20F5N3O3
Molecular Weight397.34 g/mol
Exact Mass397.14
IUPAC Name[5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone
SMILESO=C(c1c(C(F)(F)F)nn(CCO)c1C(F)F)N1CC2CCCC(O)C2C1
InChIInChI=1S/C16H20F5N3O3/c17-14(18)12-11(13(16(19,20)21)22-24(12)4-5-25)15(27)23-6-8-2-1-3-10(26)9(8)7-23/h8-10,14,25-26H,1-7H2
InChIKeyKJGJCSIGUCHVAW-UHFFFAOYSA-N
XLogP2.06
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone?
The IUPAC name of [5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone (CID 166298474) is [5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone.
What is the SMILES notation for [5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone?
The canonical SMILES for [5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone is O=C(c1c(C(F)(F)F)nn(CCO)c1C(F)F)N1CC2CCCC(O)C2C1.
What is the InChIKey of [5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone?
The InChIKey is KJGJCSIGUCHVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F5N3O3/c17-14(18)12-11(13(16(19,20)21)22-24(12)4-5-25)15(27)23-6-8-2-1-3-10(26)9(8)7-23/h8-10,14,25-26H,1-7H2.
What are the key properties of [5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone?
[5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone has a molecular weight of 397.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone is sourced from PubChem (CID 166298474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).