cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde

C32H34F6N4O2 — CID 159326702

IUPACcyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESCCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(O)C1CCCCC1.CCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C=O
InChIInChI=1S/C19H23F3N2O.C13H11F3N2O/c1-2-17-16(18(25)13-6-4-3-5-7-13)12-24(23-17)15-10-8-14(9-11-15)19(20,21)22;1-2-12-9(8-19)7-18(17-12)11-5-3-10(4-6-11)13(14,15)16/h8-13,18,25H,2-7H2,1H3;3-8H,2H2,1H3
InChIKeyLELKSTHJRYJNPE-UHFFFAOYSA-N
MW620.64 g/mol
LogP8.33
Rot. Bonds7

About cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde

cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (PubChem CID 159326702) has the molecular formula C32H34F6N4O2 and a molecular weight of 620.64 g/mol. Its IUPAC name is cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Namecyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
PubChem CID159326702
Molecular FormulaC32H34F6N4O2
Molecular Weight620.64 g/mol
Exact Mass620.26
IUPAC Namecyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESCCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(O)C1CCCCC1.CCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C=O
InChIInChI=1S/C19H23F3N2O.C13H11F3N2O/c1-2-17-16(18(25)13-6-4-3-5-7-13)12-24(23-17)15-10-8-14(9-11-15)19(20,21)22;1-2-12-9(8-19)7-18(17-12)11-5-3-10(4-6-11)13(14,15)16/h8-13,18,25H,2-7H2,1H3;3-8H,2H2,1H3
InChIKeyLELKSTHJRYJNPE-UHFFFAOYSA-N
XLogP8.33
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.64
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-[4-[1-[3-(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 145959376
3-[[4-[[Cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid
CID 66778409
3-Tert-butyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carbaldehyde;[3-tert-butyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-4-yl]-cyclohexylmethanol
CID 158344706
Cyclohexyl-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 158676696
1-Phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol
CID 158969565
1-Benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane
CID 159180095
1-Phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid
CID 159230441
N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 159284156
Cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-4-yl]methanol;3-ethyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carbaldehyde
CID 159401658
1-Benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane
CID 159705410
Cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-4-yl]methanol;3-propyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carbaldehyde
CID 160097358
1-Benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol
CID 160262786

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (CID 159326702) is cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is CCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(O)C1CCCCC1.CCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C=O.
What is the InChIKey of cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is LELKSTHJRYJNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O.C13H11F3N2O/c1-2-17-16(18(25)13-6-4-3-5-7-13)12-24(23-17)15-10-8-14(9-11-15)19(20,21)22;1-2-12-9(8-19)7-18(17-12)11-5-3-10(4-6-11)13(14,15)16/h8-13,18,25H,2-7H2,1H3;3-8H,2H2,1H3.
What are the key properties of cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 620.64 g/mol, XLogP of 8.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 159326702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).