[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol

C20H26F3N3O — CID 66777704

IUPAC[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol
SMILESCC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(O)C1CCCCC1
InChIInChI=1S/C20H26F3N3O/c1-19(2,3)18-15(17(27)13-7-5-4-6-8-13)12-26(25-18)16-10-9-14(11-24-16)20(21,22)23/h9-13,17,27H,4-8H2,1-3H3
InChIKeyKLVIYAJEUSWPHE-UHFFFAOYSA-N
MW381.44 g/mol
LogP5.20
Rot. Bonds3

About [3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol

[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol (PubChem CID 66777704) has the molecular formula C20H26F3N3O and a molecular weight of 381.44 g/mol. Its IUPAC name is [3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol.

Molecular Properties

Compound Name[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol
PubChem CID66777704
Molecular FormulaC20H26F3N3O
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC Name[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol
SMILESCC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(O)C1CCCCC1
InChIInChI=1S/C20H26F3N3O/c1-19(2,3)18-15(17(27)13-7-5-4-6-8-13)12-26(25-18)16-10-9-14(11-24-16)20(21,22)23/h9-13,17,27H,4-8H2,1-3H3
InChIKeyKLVIYAJEUSWPHE-UHFFFAOYSA-N
XLogP5.20
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol?
The IUPAC name of [3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol (CID 66777704) is [3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol.
What is the SMILES notation for [3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol?
The canonical SMILES for [3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol is CC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(O)C1CCCCC1.
What is the InChIKey of [3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol?
The InChIKey is KLVIYAJEUSWPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O/c1-19(2,3)18-15(17(27)13-7-5-4-6-8-13)12-26(25-18)16-10-9-14(11-24-16)20(21,22)23/h9-13,17,27H,4-8H2,1-3H3.
What are the key properties of [3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol?
[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol has a molecular weight of 381.44 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol is sourced from PubChem (CID 66777704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).