(2-chloro-3-methoxycarbonylphenyl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C24H20ClN3O4 — CID 166337429

IUPAC(2-chloro-3-methoxycarbonylphenyl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCn1ncc2c(C(=O)OCc3cccc(C(=O)OC)c3Cl)cc(-c3ccccc3)nc21
InChIInChI=1S/C24H20ClN3O4/c1-3-28-22-19(13-26-28)18(12-20(27-22)15-8-5-4-6-9-15)24(30)32-14-16-10-7-11-17(21(16)25)23(29)31-2/h4-13H,3,14H2,1-2H3
InChIKeyQMSJHERQCNAZCD-UHFFFAOYSA-N
MW449.89 g/mol
LogP4.92
Rot. Bonds6

About (2-chloro-3-methoxycarbonylphenyl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

(2-chloro-3-methoxycarbonylphenyl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 166337429) has the molecular formula C24H20ClN3O4 and a molecular weight of 449.89 g/mol. Its IUPAC name is (2-chloro-3-methoxycarbonylphenyl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(2-chloro-3-methoxycarbonylphenyl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID166337429
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC Name(2-chloro-3-methoxycarbonylphenyl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCn1ncc2c(C(=O)OCc3cccc(C(=O)OC)c3Cl)cc(-c3ccccc3)nc21
InChIInChI=1S/C24H20ClN3O4/c1-3-28-22-19(13-26-28)18(12-20(27-22)15-8-5-4-6-9-15)24(30)32-14-16-10-7-11-17(21(16)25)23(29)31-2/h4-13H,3,14H2,1-2H3
InChIKeyQMSJHERQCNAZCD-UHFFFAOYSA-N
XLogP4.92
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-chlorothiadiazol-4-yl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 30909676
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 55495564
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693314
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693363
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 26060079
[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693506
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 26059831
[2-(cyclohexylamino)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 55495669
N-(3-aminopropyl)-1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 119405435
2-(pyridine-4-carbonylamino)ethyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 47585209
2-oxopropyl 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46696750
[1-(benzylamino)-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693529

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-methoxycarbonylphenyl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of (2-chloro-3-methoxycarbonylphenyl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 166337429) is (2-chloro-3-methoxycarbonylphenyl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for (2-chloro-3-methoxycarbonylphenyl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for (2-chloro-3-methoxycarbonylphenyl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is CCn1ncc2c(C(=O)OCc3cccc(C(=O)OC)c3Cl)cc(-c3ccccc3)nc21.
What is the InChIKey of (2-chloro-3-methoxycarbonylphenyl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is QMSJHERQCNAZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4/c1-3-28-22-19(13-26-28)18(12-20(27-22)15-8-5-4-6-9-15)24(30)32-14-16-10-7-11-17(21(16)25)23(29)31-2/h4-13H,3,14H2,1-2H3.
What are the key properties of (2-chloro-3-methoxycarbonylphenyl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
(2-chloro-3-methoxycarbonylphenyl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 449.89 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-methoxycarbonylphenyl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 166337429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).