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

C18H19N7O3 — CID 72858658

IUPAC3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(C(=O)c1ccnc(-n3cnnc3)c1)C2
InChIInChI=1S/C18H19N7O3/c26-17(27)3-2-14-9-15-10-23(6-1-7-25(15)22-14)18(28)13-4-5-19-16(8-13)24-11-20-21-12-24/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,26,27)
InChIKeyOTKBKWCNJPONPQ-UHFFFAOYSA-N
MW381.40 g/mol
LogP0.92
Rot. Bonds5

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

3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 72858658) has the molecular formula C18H19N7O3 and a molecular weight of 381.40 g/mol. Its IUPAC name is 3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID72858658
Molecular FormulaC18H19N7O3
Molecular Weight381.40 g/mol
Exact Mass381.15
IUPAC Name3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(C(=O)c1ccnc(-n3cnnc3)c1)C2
InChIInChI=1S/C18H19N7O3/c26-17(27)3-2-14-9-15-10-23(6-1-7-25(15)22-14)18(28)13-4-5-19-16(8-13)24-11-20-21-12-24/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,26,27)
InChIKeyOTKBKWCNJPONPQ-UHFFFAOYSA-N
XLogP0.92
TPSA119.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 72858658) is 3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCCN(C(=O)c1ccnc(-n3cnnc3)c1)C2.
What is the InChIKey of 3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is OTKBKWCNJPONPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O3/c26-17(27)3-2-14-9-15-10-23(6-1-7-25(15)22-14)18(28)13-4-5-19-16(8-13)24-11-20-21-12-24/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,26,27).
What are the key properties of 3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 381.40 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 72858658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).