5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methoxymethyl)pyridine-4-carboxylate

C47H47Cl3N10O7 — CID 159709043

About 5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methoxymethyl)pyridine-4-carboxylate

5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methoxymethyl)pyridine-4-carboxylate (PubChem CID 159709043) has the molecular formula C47H47Cl3N10O7 and a molecular weight of 970.31 g/mol. Its IUPAC name is 5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methoxymethyl)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methoxymethyl)pyridine-4-carboxylate
• PubChem CID: 159709043
• Molecular Formula: C47H47Cl3N10O7
• Molecular Weight: 970.31 g/mol
• Exact Mass: 968.27
• IUPAC Name: 5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methoxymethyl)pyridine-4-carboxylate
• SMILES: C.C.COC(=O)c1ccnc(Cn2cc3cc(Cl)ccc3n2)c1.COC(=O)c1ccnc(Cn2ncc3cc(Cl)ccc32)c1.COCc1cc(C(=O)OC)ccn1.Clc1cnc2[nH]ncc2c1
• InChI: InChI=1S/2C15H12ClN3O2.C9H11NO3.C6H4ClN3.2CH4/c1-21-15(20)10-4-5-17-13(7-10)9-19-8-11-6-12(16)2-3-14(11)18-19;1-21-15(20)10-4-5-17-13(7-10)9-19-14-3-2-12(16)6-11(14)8-18-19;1-12-6-8-5-7(3-4-10-8)9(11)13-2;7-5-1-4-2-9-10-6(4)8-3-5;;/h2*2-8H,9H2,1H3;3-5H,6H2,1-2H3;1-3H,(H,8,9,10);2*1H4
• InChIKey: MYPAYOAXXATEHA-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 204.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.31
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methoxymethyl)pyridine-4-carboxylate?

The IUPAC name of 5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methoxymethyl)pyridine-4-carboxylate (CID 159709043) is 5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methoxymethyl)pyridine-4-carboxylate.

What is the SMILES notation for 5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methoxymethyl)pyridine-4-carboxylate?

The canonical SMILES for 5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methoxymethyl)pyridine-4-carboxylate is C.C.COC(=O)c1ccnc(Cn2cc3cc(Cl)ccc3n2)c1.COC(=O)c1ccnc(Cn2ncc3cc(Cl)ccc32)c1.COCc1cc(C(=O)OC)ccn1.Clc1cnc2[nH]ncc2c1.

What is the InChIKey of 5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methoxymethyl)pyridine-4-carboxylate?

The InChIKey is MYPAYOAXXATEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H12ClN3O2.C9H11NO3.C6H4ClN3.2CH4/c1-21-15(20)10-4-5-17-13(7-10)9-19-8-11-6-12(16)2-3-14(11)18-19;1-21-15(20)10-4-5-17-13(7-10)9-19-14-3-2-12(16)6-11(14)8-18-19;1-12-6-8-5-7(3-4-10-8)9(11)13-2;7-5-1-4-2-9-10-6(4)8-3-5;;/h2*2-8H,9H2,1H3;3-5H,6H2,1-2H3;1-3H,(H,8,9,10);2*1H4.

What are the key properties of 5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methoxymethyl)pyridine-4-carboxylate?

5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methoxymethyl)pyridine-4-carboxylate has a molecular weight of 970.31 g/mol, XLogP of 9.74, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methoxymethyl)pyridine-4-carboxylate is sourced from PubChem (CID 159709043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).