ethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate

C18H20ClN3O2 — CID 136719015

IUPACethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2c(cnn2CC)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O2/c1-4-22-17-14(10-20-22)16(12-7-6-8-13(19)9-12)15(11(3)21-17)18(23)24-5-2/h6-10,16,21H,4-5H2,1-3H3/t16-/m0/s1
InChIKeyJKQASINGGMDHSI-INIZCTEOSA-N
MW345.83 g/mol
LogP3.95
Rot. Bonds4

About ethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate

ethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 136719015) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is ethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID136719015
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Nameethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2c(cnn2CC)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O2/c1-4-22-17-14(10-20-22)16(12-7-6-8-13(19)9-12)15(11(3)21-17)18(23)24-5-2/h6-10,16,21H,4-5H2,1-3H3/t16-/m0/s1
InChIKeyJKQASINGGMDHSI-INIZCTEOSA-N
XLogP3.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
ethyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 4166925
ethyl 4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13121170
3-O-ethyl 5-O-methyl 4-(3-chlorophenyl)-2-(ethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796502
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309
ethyl 7-(3-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572864
ethyl 7-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135556456
diethyl 4-(3-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1203062
propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827433
ethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 141365565
4-(3-chlorophenyl)-2,6-dimethyl-5-(3-phenylprop-2-ynoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 22949265

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (CID 136719015) is ethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is CCOC(=O)C1=C(C)Nc2c(cnn2CC)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of ethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is JKQASINGGMDHSI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-4-22-17-14(10-20-22)16(12-7-6-8-13(19)9-12)15(11(3)21-17)18(23)24-5-2/h6-10,16,21H,4-5H2,1-3H3/t16-/m0/s1.
What are the key properties of ethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
ethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 345.83 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(3-chlorophenyl)-1-ethyl-6-methyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 136719015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).