ethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate

C18H17ClF3N3O3 — CID 167100491

IUPACethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@H](C)C2
InChIInChI=1S/C18H17ClF3N3O3/c1-3-28-17(27)15-11-8-25(9(2)6-14(11)23-24-15)16(26)10-4-5-13(19)12(7-10)18(20,21)22/h4-5,7,9H,3,6,8H2,1-2H3,(H,23,24)/t9-/m1/s1
InChIKeyCRCNQILUNKZJFB-SECBINFHSA-N
MW415.80 g/mol
LogP3.85
Rot. Bonds3

About ethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate

ethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 167100491) has the molecular formula C18H17ClF3N3O3 and a molecular weight of 415.80 g/mol. Its IUPAC name is ethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID167100491
Molecular FormulaC18H17ClF3N3O3
Molecular Weight415.80 g/mol
Exact Mass415.09
IUPAC Nameethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@H](C)C2
InChIInChI=1S/C18H17ClF3N3O3/c1-3-28-17(27)15-11-8-25(9(2)6-14(11)23-24-15)16(26)10-4-5-13(19)12(7-10)18(20,21)22/h4-5,7,9H,3,6,8H2,1-2H3,(H,23,24)/t9-/m1/s1
InChIKeyCRCNQILUNKZJFB-SECBINFHSA-N
XLogP3.85
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-1-[4-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-5-oxopiperidine-4-carboxylate
CID 175734181
ethyl 1-[4-bromo-3-(trifluoromethyl)benzoyl]-5-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 175466932
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate
CID 169016643
ethyl 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]benzoate
CID 155102036
ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 155731721
(3,4-dichlorophenyl)-[(6R)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]methanone
CID 169099979
ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 155731720
(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163383892
(6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220823
5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfinyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylpentanamide
CID 166985863
(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 166986036
methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate
CID 166985939

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (CID 167100491) is ethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1n[nH]c2c1CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@H](C)C2.
What is the InChIKey of ethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is CRCNQILUNKZJFB-SECBINFHSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3/c1-3-28-17(27)15-11-8-25(9(2)6-14(11)23-24-15)16(26)10-4-5-13(19)12(7-10)18(20,21)22/h4-5,7,9H,3,6,8H2,1-2H3,(H,23,24)/t9-/m1/s1.
What are the key properties of ethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 415.80 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 167100491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).