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

C34H40F6N6O2 — CID 158344706

IUPAC3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;[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.CC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C=O
InChIInChI=1S/C20H26F3N3O.C14H14F3N3O/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;1-13(2,3)12-9(8-21)7-20(19-12)11-5-4-10(6-18-11)14(15,16)17/h9-13,17,27H,4-8H2,1-3H3;4-8H,1-3H3
InChIKeyGROXJDLMBVLDKH-UHFFFAOYSA-N
MW678.72 g/mol
LogP8.59
Rot. Bonds5

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

3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol (PubChem CID 158344706) has the molecular formula C34H40F6N6O2 and a molecular weight of 678.72 g/mol. Its IUPAC name is 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol.

Molecular Properties

Compound Name3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol
PubChem CID158344706
Molecular FormulaC34H40F6N6O2
Molecular Weight678.72 g/mol
Exact Mass678.31
IUPAC Name3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;[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.CC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C=O
InChIInChI=1S/C20H26F3N3O.C14H14F3N3O/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;1-13(2,3)12-9(8-21)7-20(19-12)11-5-4-10(6-18-11)14(15,16)17/h9-13,17,27H,4-8H2,1-3H3;4-8H,1-3H3
InChIKeyGROXJDLMBVLDKH-UHFFFAOYSA-N
XLogP8.59
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.72
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[1-[4-(Hydroxymethyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
CID 58431699
cyclohexyl{3-tert-butyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}methanol
CID 66777704
3-Tert-butyl-5-[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexyl-hydroxymethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde
CID 87146959
1-[6-[2-[4-[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]phenyl]-5-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 89735170
N-[6-[4-(1-hydroxypropyl)cyclohexen-1-yl]-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 89735183
1-[6-[2-[4-[1-(2-Fluoroethyl)piperidin-4-yl]phenyl]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 89752731
4-[1-Hydroxy-2-[4-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 118208678
1-[6-[2-(Hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626257
1-[6-[2-(Hydroxymethyl)-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626276
1-[6-[2-(Hydroxymethyl)-5-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626295
1-[6-(2-Fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 141242026
2-[6-(1,4-Dihydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
CID 149343151

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol?
The IUPAC name of 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol (CID 158344706) is 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;[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]pyrazole-4-carbaldehyde;[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol?
The canonical SMILES for 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;[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.CC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C=O.
What is the InChIKey of 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol?
The InChIKey is GROXJDLMBVLDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O.C14H14F3N3O/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;1-13(2,3)12-9(8-21)7-20(19-12)11-5-4-10(6-18-11)14(15,16)17/h9-13,17,27H,4-8H2,1-3H3;4-8H,1-3H3.
What are the key properties of 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol?
3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol has a molecular weight of 678.72 g/mol, XLogP of 8.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethanol is sourced from PubChem (CID 158344706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).