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

C15H16BrN3O3S — CID 136887759

IUPACethyl 2-[(4R)-4-(5-bromothiophen-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)C[C@H]2c1ccc(Br)s1
InChIInChI=1S/C15H16BrN3O3S/c1-3-22-13(21)7-19-15-14(8(2)18-19)9(6-12(20)17-15)10-4-5-11(16)23-10/h4-5,9H,3,6-7H2,1-2H3,(H,17,20)/t9-/m0/s1
InChIKeyKKYBFOSCMHNASE-VIFPVBQESA-N
MW398.28 g/mol
LogP3.05
Rot. Bonds4

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

ethyl 2-[(4R)-4-(5-bromothiophen-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate (PubChem CID 136887759) has the molecular formula C15H16BrN3O3S and a molecular weight of 398.28 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-(5-bromothiophen-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-4-(5-bromothiophen-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
PubChem CID136887759
Molecular FormulaC15H16BrN3O3S
Molecular Weight398.28 g/mol
Exact Mass397.01
IUPAC Nameethyl 2-[(4R)-4-(5-bromothiophen-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)C[C@H]2c1ccc(Br)s1
InChIInChI=1S/C15H16BrN3O3S/c1-3-22-13(21)7-19-15-14(8(2)18-19)9(6-12(20)17-15)10-4-5-11(16)23-10/h4-5,9H,3,6-7H2,1-2H3,(H,17,20)/t9-/m0/s1
InChIKeyKKYBFOSCMHNASE-VIFPVBQESA-N
XLogP3.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(4R)-4-(5-bromothiophen-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136887666
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-[4-(3-methoxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 135632835
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-[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-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136887213
ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 135632463
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-[(4R)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136854204
ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136854205
ethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669788

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-4-(5-bromothiophen-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
The IUPAC name of 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) is ethyl 2-[(4R)-4-(5-bromothiophen-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R)-4-(5-bromothiophen-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-4-(5-bromothiophen-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate is CCOC(=O)Cn1nc(C)c2c1NC(=O)C[C@H]2c1ccc(Br)s1.
What is the InChIKey of ethyl 2-[(4R)-4-(5-bromothiophen-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
The InChIKey is KKYBFOSCMHNASE-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16BrN3O3S/c1-3-22-13(21)7-19-15-14(8(2)18-19)9(6-12(20)17-15)10-4-5-11(16)23-10/h4-5,9H,3,6-7H2,1-2H3,(H,17,20)/t9-/m0/s1.
What are the key properties of ethyl 2-[(4R)-4-(5-bromothiophen-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
ethyl 2-[(4R)-4-(5-bromothiophen-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate has a molecular weight of 398.28 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-4-(5-bromothiophen-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate is sourced from PubChem (CID 136887759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).