ethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate

C18H18F3N3O3 — CID 136887213

IUPACethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)C[C@H]2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O3/c1-3-27-15(26)9-24-17-16(10(2)23-24)13(8-14(25)22-17)11-5-4-6-12(7-11)18(19,20)21/h4-7,13H,3,8-9H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyGCROFMAGCOSSDL-ZDUSSCGKSA-N
MW381.35 g/mol
LogP3.25
Rot. Bonds4

About ethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate

ethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate (PubChem CID 136887213) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is ethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
PubChem CID136887213
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Nameethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)C[C@H]2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O3/c1-3-27-15(26)9-24-17-16(10(2)23-24)13(8-14(25)22-17)11-5-4-6-12(7-11)18(19,20)21/h4-7,13H,3,8-9H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyGCROFMAGCOSSDL-ZDUSSCGKSA-N
XLogP3.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136887666
ethyl 2-[4-(3-methoxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 135632835
ethyl 2-[4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 135632968
ethyl 2-[(4R)-4-(4-cyanophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136887292
ethyl 2-[3-methyl-6-oxo-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 135632933
ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 135632463
ethyl 2-[(4S)-4-(2-methoxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136800404
ethyl 2-[(4R)-4-(5-bromothiophen-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136887759
ethyl 2-[(4S)-4-(3-hydroxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669801
ethyl 2-[(4R)-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136887329
ethyl 2-[(4S)-4-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669844
ethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 135635497

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
The IUPAC name of ethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate (CID 136887213) is ethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate is CCOC(=O)Cn1nc(C)c2c1NC(=O)C[C@H]2c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
The InChIKey is GCROFMAGCOSSDL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-3-27-15(26)9-24-17-16(10(2)23-24)13(8-14(25)22-17)11-5-4-6-12(7-11)18(19,20)21/h4-7,13H,3,8-9H2,1-2H3,(H,22,25)/t13-/m0/s1.
What are the key properties of ethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
ethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate has a molecular weight of 381.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate is sourced from PubChem (CID 136887213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).