ethyl 4-(5-chlorothiophen-2-yl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

C21H18ClN3O2S — CID 69186382

IUPACethyl 4-(5-chlorothiophen-2-yl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc2c(cnn2CC)c1-c1ccc(Cl)s1
InChIInChI=1S/C21H18ClN3O2S/c1-3-25-20-14(12-23-25)17(15-10-11-16(22)28-15)18(21(26)27-4-2)19(24-20)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3
InChIKeyUBPJJFQEFHTKOI-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.68
Rot. Bonds5

About ethyl 4-(5-chlorothiophen-2-yl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-(5-chlorothiophen-2-yl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 69186382) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is ethyl 4-(5-chlorothiophen-2-yl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-chlorothiophen-2-yl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID69186382
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Nameethyl 4-(5-chlorothiophen-2-yl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc2c(cnn2CC)c1-c1ccc(Cl)s1
InChIInChI=1S/C21H18ClN3O2S/c1-3-25-20-14(12-23-25)17(15-10-11-16(22)28-15)18(21(26)27-4-2)19(24-20)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3
InChIKeyUBPJJFQEFHTKOI-UHFFFAOYSA-N
XLogP5.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-ethyl-4-(5-methoxy-3-pyridinyl)-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 69185491
ethyl 3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoate
CID 90797215
ethyl 6-(5-chlorothiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 71601643
(E)-3-[4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
CID 87726275
1-ethyl-4-(5-methyl-3-pyridinyl)-N-pentan-3-yl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 69183220
ethyl 4-amino-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10083347
3-(1-ethyl-6-phenyl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enoic acid
CID 69184692
ethyl 1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 69183055
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
diethyl 2-ethyl-4-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10521182
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-chlorothiophen-2-yl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(5-chlorothiophen-2-yl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 69186382) is ethyl 4-(5-chlorothiophen-2-yl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(5-chlorothiophen-2-yl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(5-chlorothiophen-2-yl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1c(-c2ccccc2)nc2c(cnn2CC)c1-c1ccc(Cl)s1.
What is the InChIKey of ethyl 4-(5-chlorothiophen-2-yl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is UBPJJFQEFHTKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-3-25-20-14(12-23-25)17(15-10-11-16(22)28-15)18(21(26)27-4-2)19(24-20)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(5-chlorothiophen-2-yl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-(5-chlorothiophen-2-yl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 411.91 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-chlorothiophen-2-yl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 69186382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).