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

C30H32F6N6O2 — CID 159401658

IUPACcyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde
SMILESCCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(O)C1CCCCC1.CCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C=O
InChIInChI=1S/C18H22F3N3O.C12H10F3N3O/c1-2-15-14(17(25)12-6-4-3-5-7-12)11-24(23-15)16-9-8-13(10-22-16)18(19,20)21;1-2-10-8(7-19)6-18(17-10)11-4-3-9(5-16-11)12(13,14)15/h8-12,17,25H,2-7H2,1H3;3-7H,2H2,1H3
InChIKeyLNKLVSCLJSVUIW-UHFFFAOYSA-N
MW622.61 g/mol
LogP7.12
Rot. Bonds7

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

cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde (PubChem CID 159401658) has the molecular formula C30H32F6N6O2 and a molecular weight of 622.61 g/mol. Its IUPAC name is cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Namecyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde
PubChem CID159401658
Molecular FormulaC30H32F6N6O2
Molecular Weight622.61 g/mol
Exact Mass622.25
IUPAC Namecyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde
SMILESCCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(O)C1CCCCC1.CCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C=O
InChIInChI=1S/C18H22F3N3O.C12H10F3N3O/c1-2-15-14(17(25)12-6-4-3-5-7-12)11-24(23-15)16-9-8-13(10-22-16)18(19,20)21;1-2-10-8(7-19)6-18(17-10)11-4-3-9(5-16-11)12(13,14)15/h8-12,17,25H,2-7H2,1H3;3-7H,2H2,1H3
InChIKeyLNKLVSCLJSVUIW-UHFFFAOYSA-N
XLogP7.12
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.61
LogP ≤ 57.12
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

Ethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate
CID 42480625
2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
CID 50924601
(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(5-methylpyridin-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
CID 50925338
(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
CID 50925340
1-[1-[4-(Hydroxymethyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
CID 58431699
5-(4-Fluorophenyl)-1-pyridin-2-ylpyrazole-4-carboxylic acid
CID 59325195
1-(5-Fluoropyridin-2-yl)-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 66679487
cyclohexyl{3-(2-phenylethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}methanol
CID 66778467
cyclohexyl{3-(1-methylethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}methanol
CID 66778628
cyclohexyl{3-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}methanol
CID 66778670
cyclohexyl{3-ethyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}methanol
CID 66778762
cyclohexyl{3-propyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}methanol
CID 66778991

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde?
The IUPAC name of cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde (CID 159401658) is cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde?
The canonical SMILES for cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde is CCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(O)C1CCCCC1.CCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C=O.
What is the InChIKey of cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde?
The InChIKey is LNKLVSCLJSVUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O.C12H10F3N3O/c1-2-15-14(17(25)12-6-4-3-5-7-12)11-24(23-15)16-9-8-13(10-22-16)18(19,20)21;1-2-10-8(7-19)6-18(17-10)11-4-3-9(5-16-11)12(13,14)15/h8-12,17,25H,2-7H2,1H3;3-7H,2H2,1H3.
What are the key properties of cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde?
cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde has a molecular weight of 622.61 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanol;3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 159401658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).