1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C15H19F3N2O4 — CID 118349845

IUPAC1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCOC(=O)[C@H]1CC[C@H](n2ncc(C(=O)O)c2C(F)(F)F)C[C@H]1C
InChIInChI=1S/C15H19F3N2O4/c1-3-24-14(23)10-5-4-9(6-8(10)2)20-12(15(16,17)18)11(7-19-20)13(21)22/h7-10H,3-6H2,1-2H3,(H,21,22)/t8-,9+,10+/m1/s1
InChIKeyANIKCUYHVUMTDW-UTLUCORTSA-N
MW348.32 g/mol
LogP3.14
Rot. Bonds4

About 1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118349845) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is 1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118349845
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Name1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCOC(=O)[C@H]1CC[C@H](n2ncc(C(=O)O)c2C(F)(F)F)C[C@H]1C
InChIInChI=1S/C15H19F3N2O4/c1-3-24-14(23)10-5-4-9(6-8(10)2)20-12(15(16,17)18)11(7-19-20)13(21)22/h7-10H,3-6H2,1-2H3,(H,21,22)/t8-,9+,10+/m1/s1
InChIKeyANIKCUYHVUMTDW-UTLUCORTSA-N
XLogP3.14
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118383602
ethyl (1S,2R,4S)-4-[4-[[2-(2,6-dichloro-3-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate
CID 118349768
benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118383601
(4S)-4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
CID 149260682
(1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
CID 144911020
(1R,2R,4R)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
CID 118382922
(1S,2R,4S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2-fluoro-2-methylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
CID 118383365
ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63234906
ethyl 1-cyclopropyl-5-methylpyrazole-4-carboxylate
CID 58861331
ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate
CID 118383385
(1S,2R,4S)-4-[4-[[3-(2,6-dichlorophenyl)-3-oxo-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
CID 118383329
1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 134466425

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118349845) is 1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCOC(=O)[C@H]1CC[C@H](n2ncc(C(=O)O)c2C(F)(F)F)C[C@H]1C.
What is the InChIKey of 1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is ANIKCUYHVUMTDW-UTLUCORTSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-3-24-14(23)10-5-4-9(6-8(10)2)20-12(15(16,17)18)11(7-19-20)13(21)22/h7-10H,3-6H2,1-2H3,(H,21,22)/t8-,9+,10+/m1/s1.
What are the key properties of 1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 348.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118349845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).