methyl 5-[(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-methylamino]-2-chlorobenzoate

C17H13BrClN3O3 — CID 163255363

IUPACmethyl 5-[(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-methylamino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(N(C)C(=O)c2ccn3ncc(Br)c3c2)ccc1Cl
InChIInChI=1S/C17H13BrClN3O3/c1-21(11-3-4-14(19)12(8-11)17(24)25-2)16(23)10-5-6-22-15(7-10)13(18)9-20-22/h3-9H,1-2H3
InChIKeyOYHJTKYLVJUKBI-UHFFFAOYSA-N
MW422.67 g/mol
LogP3.81
Rot. Bonds3

About methyl 5-[(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-methylamino]-2-chlorobenzoate

methyl 5-[(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-methylamino]-2-chlorobenzoate (PubChem CID 163255363) has the molecular formula C17H13BrClN3O3 and a molecular weight of 422.67 g/mol. Its IUPAC name is methyl 5-[(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-methylamino]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-methylamino]-2-chlorobenzoate
PubChem CID163255363
Molecular FormulaC17H13BrClN3O3
Molecular Weight422.67 g/mol
Exact Mass420.98
IUPAC Namemethyl 5-[(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-methylamino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(N(C)C(=O)c2ccn3ncc(Br)c3c2)ccc1Cl
InChIInChI=1S/C17H13BrClN3O3/c1-21(11-3-4-14(19)12(8-11)17(24)25-2)16(23)10-5-6-22-15(7-10)13(18)9-20-22/h3-9H,1-2H3
InChIKeyOYHJTKYLVJUKBI-UHFFFAOYSA-N
XLogP3.81
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.67
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-methylamino]-2-chlorobenzoate?
The IUPAC name of methyl 5-[(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-methylamino]-2-chlorobenzoate (CID 163255363) is methyl 5-[(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-methylamino]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-methylamino]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-methylamino]-2-chlorobenzoate is COC(=O)c1cc(N(C)C(=O)c2ccn3ncc(Br)c3c2)ccc1Cl.
What is the InChIKey of methyl 5-[(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-methylamino]-2-chlorobenzoate?
The InChIKey is OYHJTKYLVJUKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3O3/c1-21(11-3-4-14(19)12(8-11)17(24)25-2)16(23)10-5-6-22-15(7-10)13(18)9-20-22/h3-9H,1-2H3.
What are the key properties of methyl 5-[(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-methylamino]-2-chlorobenzoate?
methyl 5-[(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-methylamino]-2-chlorobenzoate has a molecular weight of 422.67 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-methylamino]-2-chlorobenzoate is sourced from PubChem (CID 163255363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).