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

C34H38F6N6O2 — CID 87146959

IUPAC3-tert-butyl-5-[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexyl-hydroxymethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde
SMILESCC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(O)(c1c(C=O)c(C(C)(C)C)nn1-c1ccc(C(F)(F)F)cn1)C1CCCCC1
InChIInChI=1S/C34H38F6N6O2/c1-30(2,3)27-23(19-47)29(46(44-27)26-15-13-22(17-42-26)34(38,39)40)32(48,20-10-8-7-9-11-20)24-18-45(43-28(24)31(4,5)6)25-14-12-21(16-41-25)33(35,36)37/h12-20,48H,7-11H2,1-6H3
InChIKeyDPHYIZYDLDYHFK-UHFFFAOYSA-N
MW676.71 g/mol
LogP8.11
Rot. Bonds6

About 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

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 (PubChem CID 87146959) has the molecular formula C34H38F6N6O2 and a molecular weight of 676.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-tert-butyl-5-[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexyl-hydroxymethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde
PubChem CID87146959
Molecular FormulaC34H38F6N6O2
Molecular Weight676.71 g/mol
Exact Mass676.30
IUPAC Name3-tert-butyl-5-[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexyl-hydroxymethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde
SMILESCC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(O)(c1c(C=O)c(C(C)(C)C)nn1-c1ccc(C(F)(F)F)cn1)C1CCCCC1
InChIInChI=1S/C34H38F6N6O2/c1-30(2,3)27-23(19-47)29(46(44-27)26-15-13-22(17-42-26)34(38,39)40)32(48,20-10-8-7-9-11-20)24-18-45(43-28(24)31(4,5)6)25-14-12-21(16-41-25)33(35,36)37/h12-20,48H,7-11H2,1-6H3
InChIKeyDPHYIZYDLDYHFK-UHFFFAOYSA-N
XLogP8.11
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.71
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(O)(c1c(C=O)c(C(C)(C)C)nn1-c1ccc(C(F)(F)F)cn1)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is DPHYIZYDLDYHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F6N6O2/c1-30(2,3)27-23(19-47)29(46(44-27)26-15-13-22(17-42-26)34(38,39)40)32(48,20-10-8-7-9-11-20)24-18-45(43-28(24)31(4,5)6)25-14-12-21(16-41-25)33(35,36)37/h12-20,48H,7-11H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 676.71 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87146959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).