ethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane

C41H52ClN9O4 — CID 158997772

IUPACethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane
SMILESC.CCOC(=O)c1cc(Cl)c2c(C(C)C)nn(-c3cccc(N(C)C)c3)c2n1.CCOC(=O)c1cc(N)c2c(C(C)C)nn(-c3cccc(N(C)C)c3)c2n1
InChIInChI=1S/C20H23ClN4O2.C20H25N5O2.CH4/c2*1-6-27-20(26)16-11-15(21)17-18(12(2)3)23-25(19(17)22-16)14-9-7-8-13(10-14)24(4)5;/h7-12H,6H2,1-5H3;7-12H,6H2,1-5H3,(H2,21,22);1H4
InChIKeyJQYNUFTYWVHUIL-UHFFFAOYSA-N
MW770.38 g/mol
LogP8.44
Rot. Bonds10

About ethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane

ethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane (PubChem CID 158997772) has the molecular formula C41H52ClN9O4 and a molecular weight of 770.38 g/mol. Its IUPAC name is ethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane.

Molecular Properties

Compound Nameethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane
PubChem CID158997772
Molecular FormulaC41H52ClN9O4
Molecular Weight770.38 g/mol
Exact Mass769.38
IUPAC Nameethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane
SMILESC.CCOC(=O)c1cc(Cl)c2c(C(C)C)nn(-c3cccc(N(C)C)c3)c2n1.CCOC(=O)c1cc(N)c2c(C(C)C)nn(-c3cccc(N(C)C)c3)c2n1
InChIInChI=1S/C20H23ClN4O2.C20H25N5O2.CH4/c2*1-6-27-20(26)16-11-15(21)17-18(12(2)3)23-25(19(17)22-16)14-9-7-8-13(10-14)24(4)5;/h7-12H,6H2,1-5H3;7-12H,6H2,1-5H3,(H2,21,22);1H4
InChIKeyJQYNUFTYWVHUIL-UHFFFAOYSA-N
XLogP8.44
TPSA146.52 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.38
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze ethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane with MolForge

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Related Compounds

4-(4-Morpholin-4-ylphenyl)-1-phenyl-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743680
3-(Methoxymethyl)-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743863
Methyl 2-(4-chlorophenyl)-10-cyclopropyl-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylate
CID 19916097
Methyl 2-(4-chlorophenyl)-10-methyl-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylate
CID 19916289
Ethyl 4-[2-(4-chlorophenyl)hydrazinyl]-6-(3-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxylate
CID 69733290
Methyl 6-[7-chloro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-(cyclopentylamino)pyrimidine-4-carboxylate
CID 86616863
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 1-(4-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741387
Methyl 1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741430
Methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741444
Methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741491
Methyl 4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741537

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane?
The IUPAC name of ethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane (CID 158997772) is ethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane.
What is the SMILES notation for ethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane?
The canonical SMILES for ethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane is C.CCOC(=O)c1cc(Cl)c2c(C(C)C)nn(-c3cccc(N(C)C)c3)c2n1.CCOC(=O)c1cc(N)c2c(C(C)C)nn(-c3cccc(N(C)C)c3)c2n1.
What is the InChIKey of ethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane?
The InChIKey is JQYNUFTYWVHUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2.C20H25N5O2.CH4/c2*1-6-27-20(26)16-11-15(21)17-18(12(2)3)23-25(19(17)22-16)14-9-7-8-13(10-14)24(4)5;/h7-12H,6H2,1-5H3;7-12H,6H2,1-5H3,(H2,21,22);1H4.
What are the key properties of ethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane?
ethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane has a molecular weight of 770.38 g/mol, XLogP of 8.44, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;methane is sourced from PubChem (CID 158997772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).