4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

C36H38ClN7O4 — CID 145290410

IUPAC4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(Cl)c2c(C(C)C)nn(-c3cccc(C)c3)c2n1.Cc1cccc(-n2nc(C(C)C)c3c(N)cc(C(=O)O)nc32)c1
InChIInChI=1S/C19H20ClN3O2.C17H18N4O2/c1-5-25-19(24)15-10-14(20)16-17(11(2)3)22-23(18(16)21-15)13-8-6-7-12(4)9-13;1-9(2)15-14-12(18)8-13(17(22)23)19-16(14)21(20-15)11-6-4-5-10(3)7-11/h6-11H,5H2,1-4H3;4-9H,1-3H3,(H2,18,19)(H,22,23)
InChIKeyVLHJXVRMHPDHDX-UHFFFAOYSA-N
MW668.20 g/mol
LogP7.82
Rot. Bonds7

About 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 145290410) has the molecular formula C36H38ClN7O4 and a molecular weight of 668.20 g/mol. Its IUPAC name is 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Name4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID145290410
Molecular FormulaC36H38ClN7O4
Molecular Weight668.20 g/mol
Exact Mass667.27
IUPAC Name4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(Cl)c2c(C(C)C)nn(-c3cccc(C)c3)c2n1.Cc1cccc(-n2nc(C(C)C)c3c(N)cc(C(=O)O)nc32)c1
InChIInChI=1S/C19H20ClN3O2.C17H18N4O2/c1-5-25-19(24)15-10-14(20)16-17(11(2)3)22-23(18(16)21-15)13-8-6-7-12(4)9-13;1-9(2)15-14-12(18)8-13(17(22)23)19-16(14)21(20-15)11-6-4-5-10(3)7-11/h6-11H,5H2,1-4H3;4-9H,1-3H3,(H2,18,19)(H,22,23)
InChIKeyVLHJXVRMHPDHDX-UHFFFAOYSA-N
XLogP7.82
TPSA151.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.20
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Ethyl 3-{3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-A]pyrimidin-6-YL]propanamido}benzoate
CID 16008410
1-(4-Chlorophenyl)-6-phenyl-3-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 151689224
3-Methyl-4-(4-morpholinophenyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
CID 126742476
3-(Hydroxymethyl)-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743063
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
2-(4-Chlorophenyl)-10-cyclopropyl-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylic acid
CID 19916110
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 1-(4-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741387
Methyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741608

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 145290410) is 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(Cl)c2c(C(C)C)nn(-c3cccc(C)c3)c2n1.Cc1cccc(-n2nc(C(C)C)c3c(N)cc(C(=O)O)nc32)c1.
What is the InChIKey of 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is VLHJXVRMHPDHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2.C17H18N4O2/c1-5-25-19(24)15-10-14(20)16-17(11(2)3)22-23(18(16)21-15)13-8-6-7-12(4)9-13;1-9(2)15-14-12(18)8-13(17(22)23)19-16(14)21(20-15)11-6-4-5-10(3)7-11/h6-11H,5H2,1-4H3;4-9H,1-3H3,(H2,18,19)(H,22,23).
What are the key properties of 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 668.20 g/mol, XLogP of 7.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 145290410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).