1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde

C18H23F3N2O3 — CID 118963151

IUPAC1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCCCO2)nc1C1=CCC(COCC(F)(F)F)CC1
InChIInChI=1S/C18H23F3N2O3/c19-18(20,21)12-25-11-13-4-6-14(7-5-13)17-15(10-24)9-23(22-17)16-3-1-2-8-26-16/h6,9-10,13,16H,1-5,7-8,11-12H2
InChIKeyLMTMUBPWNGHYNS-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.16
Rot. Bonds6

About 1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde

1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde (PubChem CID 118963151) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is 1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde
PubChem CID118963151
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCCCO2)nc1C1=CCC(COCC(F)(F)F)CC1
InChIInChI=1S/C18H23F3N2O3/c19-18(20,21)12-25-11-13-4-6-14(7-5-13)17-15(10-24)9-23(22-17)16-3-1-2-8-26-16/h6,9-10,13,16H,1-5,7-8,11-12H2
InChIKeyLMTMUBPWNGHYNS-UHFFFAOYSA-N
XLogP4.16
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorostyryl)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole-4-carbaldehyde
CID 90463299
3-[2-(4-Fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde
CID 123773827
Ethyl 1-tert-butyl-3-(4,4-difluorocyclohexen-1-yl)pyrazole-4-carboxylate
CID 169249208
3-[1-(4-Fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde
CID 175333374
3-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde
CID 175785207
1-Cyclohexyl-3-(3,5-difluorophenyl)pyrazole-4-carbaldehyde
CID 80205570
1-Cyclohexyl-3-(4,4-difluorocyclohexyl)pyrazole-4-carbaldehyde
CID 106758454
tert-butyl 4-(4-formyl-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 86658791
3-[3,3-Dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-2-methyl-pyrazole-4-carbaldehyde
CID 90460275
3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde
CID 90460549
(R/S) 3-[1,4-dioxaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)-1H-pyrazole-4-carbaldehyde
CID 90460552
4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde
CID 90460878

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde (CID 118963151) is 1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde is O=Cc1cn(C2CCCCO2)nc1C1=CCC(COCC(F)(F)F)CC1.
What is the InChIKey of 1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde?
The InChIKey is LMTMUBPWNGHYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c19-18(20,21)12-25-11-13-4-6-14(7-5-13)17-15(10-24)9-23(22-17)16-3-1-2-8-26-16/h6,9-10,13,16H,1-5,7-8,11-12H2.
What are the key properties of 1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde?
1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde has a molecular weight of 372.39 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 118963151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).