methyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate

C21H19BrN8O3 — CID 171656556

IUPACmethyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(n2nnc(-c3ccc(C)c(NC(=O)c4cnn5cc(Br)ccc45)c3)n2)C1
InChIInChI=1S/C21H19BrN8O3/c1-12-3-4-13(19-25-27-30(26-19)15-10-28(11-15)21(32)33-2)7-17(12)24-20(31)16-8-23-29-9-14(22)5-6-18(16)29/h3-9,15H,10-11H2,1-2H3,(H,24,31)
InChIKeyZDXZXPYSGQVOLW-UHFFFAOYSA-N
MW511.34 g/mol
LogP2.93
Rot. Bonds4

About methyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate

methyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate (PubChem CID 171656556) has the molecular formula C21H19BrN8O3 and a molecular weight of 511.34 g/mol. Its IUPAC name is methyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate
PubChem CID171656556
Molecular FormulaC21H19BrN8O3
Molecular Weight511.34 g/mol
Exact Mass510.08
IUPAC Namemethyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(n2nnc(-c3ccc(C)c(NC(=O)c4cnn5cc(Br)ccc45)c3)n2)C1
InChIInChI=1S/C21H19BrN8O3/c1-12-3-4-13(19-25-27-30(26-19)15-10-28(11-15)21(32)33-2)7-17(12)24-20(31)16-8-23-29-9-14(22)5-6-18(16)29/h3-9,15H,10-11H2,1-2H3,(H,24,31)
InChIKeyZDXZXPYSGQVOLW-UHFFFAOYSA-N
XLogP2.93
TPSA119.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-[5-[4-chloro-3-[(6-morpholin-4-ylpyrazolo[1,5-a]pyridine-3-carbonyl)amino]phenyl]tetrazol-2-yl]azetidine-1-carboxylate
CID 171655729
N-[2-methyl-5-[2-[1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 171656372
N-[2-methyl-5-[2-[1-(oxetan-3-ylsulfonyl)azetidin-3-yl]tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 171655826
N-[5-[2-[1-[2-(2,2-difluoroethoxy)ethylsulfonyl]azetidin-3-yl]tetrazol-5-yl]-2-methylphenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 171655718
methyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate
CID 171656330
6-cyclopropyl-N-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 178051423
2-bromo-N-[2-methyl-5-[2-[3-(trifluoromethyl)cyclobutyl]tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 171656174
methyl 3-[3-[3-[(6-cyanopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-5-fluoro-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
CID 175946410
methyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate
CID 171655761
6-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-N-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 178051828
6-(2-hydroxyethoxymethyl)-N-[2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 178051373
N-[5-(2-cyclopropyltetrazol-5-yl)-4-fluoro-2-methylphenyl]-5-[1-[(2R)-2-hydroxypropyl]-3-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 171655835

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate (CID 171656556) is methyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate is COC(=O)N1CC(n2nnc(-c3ccc(C)c(NC(=O)c4cnn5cc(Br)ccc45)c3)n2)C1.
What is the InChIKey of methyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate?
The InChIKey is ZDXZXPYSGQVOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN8O3/c1-12-3-4-13(19-25-27-30(26-19)15-10-28(11-15)21(32)33-2)7-17(12)24-20(31)16-8-23-29-9-14(22)5-6-18(16)29/h3-9,15H,10-11H2,1-2H3,(H,24,31).
What are the key properties of methyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate?
methyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate has a molecular weight of 511.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171656556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).