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

C42H38F6N4O6 — CID 162094436

IUPACcyclohexyl-[3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(OC(F)(F)F)cc2)nc1OCc1ccccc1.OC(c1cn(-c2ccc(OC(F)(F)F)cc2)nc1OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C24H25F3N2O3.C18H13F3N2O3/c25-24(26,27)32-20-13-11-19(12-14-20)29-15-21(22(30)18-9-5-2-6-10-18)23(28-29)31-16-17-7-3-1-4-8-17;19-18(20,21)26-16-8-6-15(7-9-16)23-10-14(11-24)17(22-23)25-12-13-4-2-1-3-5-13/h1,3-4,7-8,11-15,18,22,30H,2,5-6,9-10,16H2;1-11H,12H2
InChIKeyZEBBKLVBKJPKEG-UHFFFAOYSA-N
MW808.78 g/mol
LogP10.13
Rot. Bonds13

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

cyclohexyl-[3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde (PubChem CID 162094436) has the molecular formula C42H38F6N4O6 and a molecular weight of 808.78 g/mol. Its IUPAC name is cyclohexyl-[3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Namecyclohexyl-[3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
PubChem CID162094436
Molecular FormulaC42H38F6N4O6
Molecular Weight808.78 g/mol
Exact Mass808.27
IUPAC Namecyclohexyl-[3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(OC(F)(F)F)cc2)nc1OCc1ccccc1.OC(c1cn(-c2ccc(OC(F)(F)F)cc2)nc1OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C24H25F3N2O3.C18H13F3N2O3/c25-24(26,27)32-20-13-11-19(12-14-20)29-15-21(22(30)18-9-5-2-6-10-18)23(28-29)31-16-17-7-3-1-4-8-17;19-18(20,21)26-16-8-6-15(7-9-16)23-10-14(11-24)17(22-23)25-12-13-4-2-1-3-5-13/h1,3-4,7-8,11-15,18,22,30H,2,5-6,9-10,16H2;1-11H,12H2
InChIKeyZEBBKLVBKJPKEG-UHFFFAOYSA-N
XLogP10.13
TPSA109.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.78
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 66777147
{3-(benzyloxy)-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-4-yl}(cyclohexyl)methanol
CID 66777400
3-Phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
CID 87146812
3-Phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
CID 153864731
Cyclohexyl-[3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
CID 161688256
1-(4-Methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-4-carboxylic acid
CID 15470750
3-Phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 153864730
Ethyl 1-phenyl-3-phenylmethoxypyrazole-4-carboxylate;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde
CID 158823394
Cyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde
CID 159826339
Cyclohexyl-[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 160371742
Cyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde
CID 160853093
Cyclohexyl-(1-phenyl-3-phenylmethoxypyrazol-4-yl)methanol;1-phenyl-3-phenylmethoxypyrazole-4-carbaldehyde
CID 161590851

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of cyclohexyl-[3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde (CID 162094436) is cyclohexyl-[3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for cyclohexyl-[3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for cyclohexyl-[3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde is O=Cc1cn(-c2ccc(OC(F)(F)F)cc2)nc1OCc1ccccc1.OC(c1cn(-c2ccc(OC(F)(F)F)cc2)nc1OCc1ccccc1)C1CCCCC1.
What is the InChIKey of cyclohexyl-[3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is ZEBBKLVBKJPKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3.C18H13F3N2O3/c25-24(26,27)32-20-13-11-19(12-14-20)29-15-21(22(30)18-9-5-2-6-10-18)23(28-29)31-16-17-7-3-1-4-8-17;19-18(20,21)26-16-8-6-15(7-9-16)23-10-14(11-24)17(22-23)25-12-13-4-2-1-3-5-13/h1,3-4,7-8,11-15,18,22,30H,2,5-6,9-10,16H2;1-11H,12H2.
What are the key properties of cyclohexyl-[3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
cyclohexyl-[3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 808.78 g/mol, XLogP of 10.13, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 162094436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).