ethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate

C15H18F3N3O3S — CID 92823857

IUPACethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2N=C3CCCCC[C@H]3[C@@]2(O)C(F)(F)F)n1
InChIInChI=1S/C15H18F3N3O3S/c1-2-24-12(22)11-8-25-13(19-11)21-14(23,15(16,17)18)9-6-4-3-5-7-10(9)20-21/h8-9,23H,2-7H2,1H3/t9-,14-/m1/s1
InChIKeyJUJKOZMSYQVHBS-YMTOWFKASA-N
MW377.39 g/mol
LogP3.33
Rot. Bonds3

About ethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 92823857) has the molecular formula C15H18F3N3O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is ethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID92823857
Molecular FormulaC15H18F3N3O3S
Molecular Weight377.39 g/mol
Exact Mass377.10
IUPAC Nameethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2N=C3CCCCC[C@H]3[C@@]2(O)C(F)(F)F)n1
InChIInChI=1S/C15H18F3N3O3S/c1-2-24-12(22)11-8-25-13(19-11)21-14(23,15(16,17)18)9-6-4-3-5-7-10(9)20-21/h8-9,23H,2-7H2,1H3/t9-,14-/m1/s1
InChIKeyJUJKOZMSYQVHBS-YMTOWFKASA-N
XLogP3.33
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 40517194
ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80568096
ethyl 5-[[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]sulfonyl]-1H-pyrazole-4-carboxylate
CID 73349583
ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate
CID 102729075
ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylate
CID 80569291
ethyl 2-(4-methylpiperidin-1-yl)-1,3-thiazole-4-carboxylate
CID 112732132
ethyl 2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-thiazole-4-carboxylate
CID 80567840
ethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 4642840
ethyl 2-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxylate
CID 17038813
ethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate
CID 80569322
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone
CID 9003908
ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate (CID 92823857) is ethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2N=C3CCCCC[C@H]3[C@@]2(O)C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is JUJKOZMSYQVHBS-YMTOWFKASA-N. The full InChI is InChI=1S/C15H18F3N3O3S/c1-2-24-12(22)11-8-25-13(19-11)21-14(23,15(16,17)18)9-6-4-3-5-7-10(9)20-21/h8-9,23H,2-7H2,1H3/t9-,14-/m1/s1.
What are the key properties of ethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 377.39 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 92823857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).