cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde

C42H40F6N6O2 — CID 161248692

IUPACcyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(C(F)(F)F)cn2)nc1CCc1ccccc1.OC(c1cn(-c2ccc(C(F)(F)F)cn2)nc1CCc1ccccc1)C1CCCCC1
InChIInChI=1S/C24H26F3N3O.C18H14F3N3O/c25-24(26,27)19-12-14-22(28-15-19)30-16-20(23(31)18-9-5-2-6-10-18)21(29-30)13-11-17-7-3-1-4-8-17;19-18(20,21)15-7-9-17(22-10-15)24-11-14(12-25)16(23-24)8-6-13-4-2-1-3-5-13/h1,3-4,7-8,12,14-16,18,23,31H,2,5-6,9-11,13H2;1-5,7,9-12H,6,8H2
InChIKeyVAZBQPOJNIXDQS-UHFFFAOYSA-N
MW774.81 g/mol
LogP9.57
Rot. Bonds11

About cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde

cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde (PubChem CID 161248692) has the molecular formula C42H40F6N6O2 and a molecular weight of 774.81 g/mol. Its IUPAC name is cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Namecyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde
PubChem CID161248692
Molecular FormulaC42H40F6N6O2
Molecular Weight774.81 g/mol
Exact Mass774.31
IUPAC Namecyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(C(F)(F)F)cn2)nc1CCc1ccccc1.OC(c1cn(-c2ccc(C(F)(F)F)cn2)nc1CCc1ccccc1)C1CCCCC1
InChIInChI=1S/C24H26F3N3O.C18H14F3N3O/c25-24(26,27)19-12-14-22(28-15-19)30-16-20(23(31)18-9-5-2-6-10-18)21(29-30)13-11-17-7-3-1-4-8-17;19-18(20,21)15-7-9-17(22-10-15)24-11-14(12-25)16(23-24)8-6-13-4-2-1-3-5-13/h1,3-4,7-8,12,14-16,18,23,31H,2,5-6,9-11,13H2;1-5,7,9-12H,6,8H2
InChIKeyVAZBQPOJNIXDQS-UHFFFAOYSA-N
XLogP9.57
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.81
LogP ≤ 59.57
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
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-[5-Fluoro-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 87430045
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
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
2-[6-(1,4-Dihydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
CID 149343151
1-[1-[3-Fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-hydroxycyclohexyl)-5-methyl-3-pyridinyl]ethanone
CID 153028196
2-[6-(4-Hydroxycyclohexyl)-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
CID 157223176
1-Pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid
CID 157516257
3-Cyclopropyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carbaldehyde;3-cyclopropyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxylic acid
CID 157579730
2-[6-(4-Hydroxycyclohexyl)-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
CID 157647705
2-[6-[4-(2-Hydroxypropan-2-yl)cyclohexen-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
CID 157736176

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde?
The IUPAC name of cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde (CID 161248692) is cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde?
The canonical SMILES for cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde is O=Cc1cn(-c2ccc(C(F)(F)F)cn2)nc1CCc1ccccc1.OC(c1cn(-c2ccc(C(F)(F)F)cn2)nc1CCc1ccccc1)C1CCCCC1.
What is the InChIKey of cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde?
The InChIKey is VAZBQPOJNIXDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O.C18H14F3N3O/c25-24(26,27)19-12-14-22(28-15-19)30-16-20(23(31)18-9-5-2-6-10-18)21(29-30)13-11-17-7-3-1-4-8-17;19-18(20,21)15-7-9-17(22-10-15)24-11-14(12-25)16(23-24)8-6-13-4-2-1-3-5-13/h1,3-4,7-8,12,14-16,18,23,31H,2,5-6,9-11,13H2;1-5,7,9-12H,6,8H2.
What are the key properties of cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde?
cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde has a molecular weight of 774.81 g/mol, XLogP of 9.57, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 161248692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).