methyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate

C21H20N6O2 — CID 59198964

IUPACmethyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3c(-c4cnn(CC5CC5)c4)cccn3n2)cc1
InChIInChI=1S/C21H20N6O2/c1-29-20(28)15-6-8-17(9-7-15)23-21-24-19-18(3-2-10-27(19)25-21)16-11-22-26(13-16)12-14-4-5-14/h2-3,6-11,13-14H,4-5,12H2,1H3,(H,23,25)
InChIKeyDKZBZSDTVXYWRP-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.53
Rot. Bonds6

About methyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate

methyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate (PubChem CID 59198964) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is methyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
PubChem CID59198964
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Namemethyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3c(-c4cnn(CC5CC5)c4)cccn3n2)cc1
InChIInChI=1S/C21H20N6O2/c1-29-20(28)15-6-8-17(9-7-15)23-21-24-19-18(3-2-10-27(19)25-21)16-11-22-26(13-16)12-14-4-5-14/h2-3,6-11,13-14H,4-5,12H2,1H3,(H,23,25)
InChIKeyDKZBZSDTVXYWRP-UHFFFAOYSA-N
XLogP3.53
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate (CID 59198964) is methyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc3c(-c4cnn(CC5CC5)c4)cccn3n2)cc1.
What is the InChIKey of methyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
The InChIKey is DKZBZSDTVXYWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-29-20(28)15-6-8-17(9-7-15)23-21-24-19-18(3-2-10-27(19)25-21)16-11-22-26(13-16)12-14-4-5-14/h2-3,6-11,13-14H,4-5,12H2,1H3,(H,23,25).
What are the key properties of methyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate?
methyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate has a molecular weight of 388.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[8-[1-(cyclopropylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate is sourced from PubChem (CID 59198964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).