3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

C17H19N7O3 — CID 56887020

IUPAC3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESCn1nnc2cc(C(=O)N3CCCn4nc(CCC(=O)O)cc4C3)cnc21
InChIInChI=1S/C17H19N7O3/c1-22-16-14(19-21-22)7-11(9-18-16)17(27)23-5-2-6-24-13(10-23)8-12(20-24)3-4-15(25)26/h7-9H,2-6,10H2,1H3,(H,25,26)
InChIKeyGOSNVSGLOXAOBO-UHFFFAOYSA-N
MW369.39 g/mol
LogP0.62
Rot. Bonds4

About 3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 56887020) has the molecular formula C17H19N7O3 and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID56887020
Molecular FormulaC17H19N7O3
Molecular Weight369.39 g/mol
Exact Mass369.15
IUPAC Name3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESCn1nnc2cc(C(=O)N3CCCn4nc(CCC(=O)O)cc4C3)cnc21
InChIInChI=1S/C17H19N7O3/c1-22-16-14(19-21-22)7-11(9-18-16)17(27)23-5-2-6-24-13(10-23)8-12(20-24)3-4-15(25)26/h7-9H,2-6,10H2,1H3,(H,25,26)
InChIKeyGOSNVSGLOXAOBO-UHFFFAOYSA-N
XLogP0.62
TPSA119.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 56887020) is 3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is Cn1nnc2cc(C(=O)N3CCCn4nc(CCC(=O)O)cc4C3)cnc21.
What is the InChIKey of 3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is GOSNVSGLOXAOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3/c1-22-16-14(19-21-22)7-11(9-18-16)17(27)23-5-2-6-24-13(10-23)8-12(20-24)3-4-15(25)26/h7-9H,2-6,10H2,1H3,(H,25,26).
What are the key properties of 3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 369.39 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 56887020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).