7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C13H20N6O — CID 110197892

IUPAC7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCC(C)n1cc(CN2CCc3n[nH]c(=O)n3CC2)cn1
InChIInChI=1S/C13H20N6O/c1-10(2)19-9-11(7-14-19)8-17-4-3-12-15-16-13(20)18(12)6-5-17/h7,9-10H,3-6,8H2,1-2H3,(H,16,20)
InChIKeyQCLYSIJFOGYZND-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.41
Rot. Bonds3

About 7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 110197892) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID110197892
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCC(C)n1cc(CN2CCc3n[nH]c(=O)n3CC2)cn1
InChIInChI=1S/C13H20N6O/c1-10(2)19-9-11(7-14-19)8-17-4-3-12-15-16-13(20)18(12)6-5-17/h7,9-10H,3-6,8H2,1-2H3,(H,16,20)
InChIKeyQCLYSIJFOGYZND-UHFFFAOYSA-N
XLogP0.41
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 110197892) is 7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is CC(C)n1cc(CN2CCc3n[nH]c(=O)n3CC2)cn1.
What is the InChIKey of 7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is QCLYSIJFOGYZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-10(2)19-9-11(7-14-19)8-17-4-3-12-15-16-13(20)18(12)6-5-17/h7,9-10H,3-6,8H2,1-2H3,(H,16,20).
What are the key properties of 7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 276.34 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 110197892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).