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

C30H30F6N4O2 — CID 158676696

IUPACcyclohexyl-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(O)C1CCCCC1.Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1C=O
InChIInChI=1S/C18H21F3N2O.C12H9F3N2O/c1-12-16(17(24)13-5-3-2-4-6-13)11-23(22-12)15-9-7-14(8-10-15)18(19,20)21;1-8-9(7-18)6-17(16-8)11-4-2-10(3-5-11)12(13,14)15/h7-11,13,17,24H,2-6H2,1H3;2-7H,1H3
InChIKeyIEPNFEZNQKUIFK-UHFFFAOYSA-N
MW592.58 g/mol
LogP7.83
Rot. Bonds5

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

cyclohexyl-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (PubChem CID 158676696) has the molecular formula C30H30F6N4O2 and a molecular weight of 592.58 g/mol. Its IUPAC name is cyclohexyl-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Namecyclohexyl-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
PubChem CID158676696
Molecular FormulaC30H30F6N4O2
Molecular Weight592.58 g/mol
Exact Mass592.23
IUPAC Namecyclohexyl-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(O)C1CCCCC1.Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1C=O
InChIInChI=1S/C18H21F3N2O.C12H9F3N2O/c1-12-16(17(24)13-5-3-2-4-6-13)11-23(22-12)15-9-7-14(8-10-15)18(19,20)21;1-8-9(7-18)6-17(16-8)11-4-2-10(3-5-11)12(13,14)15/h7-11,13,17,24H,2-6H2,1H3;2-7H,1H3
InChIKeyIEPNFEZNQKUIFK-UHFFFAOYSA-N
XLogP7.83
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.58
LogP ≤ 57.83
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

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CID 145959376
1-[3-[2-(2-Fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanol
CID 58733826
cyclohexyl{3-methyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}methanol
CID 66777288
cyclohexyl{3-ethyl-1-[4-(trifluoromethyl)phenyl]1H-pyrazol-4-yl}methanol
CID 66777501
1-[3-[2-(Hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626286
5-Cyclopropyl-1-[3-[2-fluoro-3-(5-methylpyrazol-1-yl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754210
1-Phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol
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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
Cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 159326702
1-Benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol;methane
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1-Benzyl-3-methylpyrazole-4-carbaldehyde;1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol
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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of cyclohexyl-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (CID 158676696) is cyclohexyl-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for cyclohexyl-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for cyclohexyl-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(O)C1CCCCC1.Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1C=O.
What is the InChIKey of cyclohexyl-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is IEPNFEZNQKUIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O.C12H9F3N2O/c1-12-16(17(24)13-5-3-2-4-6-13)11-23(22-12)15-9-7-14(8-10-15)18(19,20)21;1-8-9(7-18)6-17(16-8)11-4-2-10(3-5-11)12(13,14)15/h7-11,13,17,24H,2-6H2,1H3;2-7H,1H3.
What are the key properties of cyclohexyl-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
cyclohexyl-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 592.58 g/mol, XLogP of 7.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 158676696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).