ethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate

C21H20N6O3 — CID 165415241

IUPACethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1C(=O)N(C)c1ccn2nc(-c3ccccc3)nc2c1
InChIInChI=1S/C21H20N6O3/c1-4-30-21(29)16-13-22-26(3)18(16)20(28)25(2)15-10-11-27-17(12-15)23-19(24-27)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3
InChIKeyVUQVFYAXBUWQBP-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.58
Rot. Bonds5

About ethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate (PubChem CID 165415241) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is ethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate
PubChem CID165415241
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Nameethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1C(=O)N(C)c1ccn2nc(-c3ccccc3)nc2c1
InChIInChI=1S/C21H20N6O3/c1-4-30-21(29)16-13-22-26(3)18(16)20(28)25(2)15-10-11-27-17(12-15)23-19(24-27)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3
InChIKeyVUQVFYAXBUWQBP-UHFFFAOYSA-N
XLogP2.58
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
CID 51033482
1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 51034710
4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377630
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57377741
4-(azetidine-1-carbonyl)-N-[2-[3-(2-fluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 57378843
4-(azetidine-1-carbonyl)-N-[2-[3-(fluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 57378844
4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
CID 71288719
4-(Azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid {2-[2-(2-fluoro-ethoxy)-phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-amide
CID 86666030
4-(azetidine-1-carbonyl)-N-[2-[2-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 165414845
N-[2-[2-fluoroethyl(methyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carboxamide
CID 57378392
5-[2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 67774601
5-(2-(2-fluoropyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67774901

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate (CID 165415241) is ethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1C(=O)N(C)c1ccn2nc(-c3ccccc3)nc2c1.
What is the InChIKey of ethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate?
The InChIKey is VUQVFYAXBUWQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-4-30-21(29)16-13-22-26(3)18(16)20(28)25(2)15-10-11-27-17(12-15)23-19(24-27)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[methyl-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate is sourced from PubChem (CID 165415241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).