ethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate

C16H23F3N2O3 — CID 144910825

IUPACethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](n2ncc(C(C)O)c2C(F)(F)F)C[C@H]1C
InChIInChI=1S/C16H23F3N2O3/c1-4-24-15(23)12-6-5-11(7-9(12)2)21-14(16(17,18)19)13(8-20-21)10(3)22/h8-12,22H,4-7H2,1-3H3/t9-,10?,11+,12+/m1/s1
InChIKeyHEIPVOQDQCOMLM-VIVKNYSDSA-N
MW348.37 g/mol
LogP3.50
Rot. Bonds4

About ethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate

ethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate (PubChem CID 144910825) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is ethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate
PubChem CID144910825
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC Nameethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](n2ncc(C(C)O)c2C(F)(F)F)C[C@H]1C
InChIInChI=1S/C16H23F3N2O3/c1-4-24-15(23)12-6-5-11(7-9(12)2)21-14(16(17,18)19)13(8-20-21)10(3)22/h8-12,22H,4-7H2,1-3H3/t9-,10?,11+,12+/m1/s1
InChIKeyHEIPVOQDQCOMLM-VIVKNYSDSA-N
XLogP3.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

1-(4-Ethoxycarbonyl-4-ethylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118343044
1-((1S,3R,4S)-4-(ethoxycarbonyl)-3-methylcyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 118349845
1-(trans-4-(ethoxycarbonyl)cyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 118383039
1-((1S,3S,4S)-4-(ethoxycarbonyl)-3-methylcyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 118383055
1-(4-Ethoxycarbonyl-3,3-dimethylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118383066
1-[(1R,4R)-4-ethoxycarbonyl-3,3-dimethylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118383068
trans-1-(4-(ethoxycarbonyl)-3,3-dimethylcyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 118383070
5-(Difluoromethyl)-1-(4-ethoxycarbonylcyclohexyl)pyrazole-4-carboxylic acid
CID 118383535
1-[(1R,3R,4R)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118383688
1-[(1S,3S,4R)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118392190
1-[(1S,3S,4S)-4-ethoxycarbonyl-3,4-dimethylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118392192
1-[(1R,3R,4R)-4-ethoxycarbonyl-3,4-dimethylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118392201

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate (CID 144910825) is ethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate is CCOC(=O)[C@H]1CC[C@H](n2ncc(C(C)O)c2C(F)(F)F)C[C@H]1C.
What is the InChIKey of ethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate?
The InChIKey is HEIPVOQDQCOMLM-VIVKNYSDSA-N. The full InChI is InChI=1S/C16H23F3N2O3/c1-4-24-15(23)12-6-5-11(7-9(12)2)21-14(16(17,18)19)13(8-20-21)10(3)22/h8-12,22H,4-7H2,1-3H3/t9-,10?,11+,12+/m1/s1.
What are the key properties of ethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate?
ethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate has a molecular weight of 348.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 144910825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).