methyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

C44H43ClN6O6 — CID 159841392

IUPACmethyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(C2=CCC3(CC2)OCCO3)c2c(C3CCC3)nn(-c3ccccc3)c2n1.COC(=O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C26H27N3O4.C18H16ClN3O2/c1-31-25(30)21-16-20(17-10-12-26(13-11-17)32-14-15-33-26)22-23(18-6-5-7-18)28-29(24(22)27-21)19-8-3-2-4-9-19;1-24-18(23)14-10-13(19)15-16(11-6-5-7-11)21-22(17(15)20-14)12-8-3-2-4-9-12/h2-4,8-10,16,18H,5-7,11-15H2,1H3;2-4,8-11H,5-7H2,1H3
InChIKeyNOSJNHVWWJEIKE-UHFFFAOYSA-N
MW787.32 g/mol
LogP8.91
Rot. Bonds7

About methyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

methyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 159841392) has the molecular formula C44H43ClN6O6 and a molecular weight of 787.32 g/mol. Its IUPAC name is methyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID159841392
Molecular FormulaC44H43ClN6O6
Molecular Weight787.32 g/mol
Exact Mass786.29
IUPAC Namemethyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(C2=CCC3(CC2)OCCO3)c2c(C3CCC3)nn(-c3ccccc3)c2n1.COC(=O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C26H27N3O4.C18H16ClN3O2/c1-31-25(30)21-16-20(17-10-12-26(13-11-17)32-14-15-33-26)22-23(18-6-5-7-18)28-29(24(22)27-21)19-8-3-2-4-9-19;1-24-18(23)14-10-13(19)15-16(11-6-5-7-11)21-22(17(15)20-14)12-8-3-2-4-9-12/h2-4,8-10,16,18H,5-7,11-15H2,1H3;2-4,8-11H,5-7H2,1H3
InChIKeyNOSJNHVWWJEIKE-UHFFFAOYSA-N
XLogP8.91
TPSA132.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.32
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate with MolForge

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Related Compounds

Methyl 3-cyclobutyl-4-[1-[(2,5-dimethoxyoxolan-3-yl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741357
methyl 3-cyclobutyl-4-(1-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741563
Methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridine-6-carboxylate
CID 126741814
Ethyl 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741936
Methyl 3-cyclobutyl-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742597
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Methyl 4-chloro-1-(4-fluorophenyl)-5-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
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CID 126743310
Methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylate
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CID 29091137
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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 159841392) is methyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(C2=CCC3(CC2)OCCO3)c2c(C3CCC3)nn(-c3ccccc3)c2n1.COC(=O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of methyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is NOSJNHVWWJEIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4.C18H16ClN3O2/c1-31-25(30)21-16-20(17-10-12-26(13-11-17)32-14-15-33-26)22-23(18-6-5-7-18)28-29(24(22)27-21)19-8-3-2-4-9-19;1-24-18(23)14-10-13(19)15-16(11-6-5-7-11)21-22(17(15)20-14)12-8-3-2-4-9-12/h2-4,8-10,16,18H,5-7,11-15H2,1H3;2-4,8-11H,5-7H2,1H3.
What are the key properties of methyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 787.32 g/mol, XLogP of 8.91, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 159841392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).