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

C13H20N6O — CID 91922539

IUPAC7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1n[nH]c(C)c1CN1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C13H20N6O/c1-9-11(10(2)15-14-9)8-18-5-4-12-16-17(3)13(20)19(12)7-6-18/h4-8H2,1-3H3,(H,14,15)
InChIKeySJHOQXHXZMMVRK-UHFFFAOYSA-N
MW276.34 g/mol
LogP-0.02
Rot. Bonds2

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

7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922539) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922539
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1n[nH]c(C)c1CN1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C13H20N6O/c1-9-11(10(2)15-14-9)8-18-5-4-12-16-17(3)13(20)19(12)7-6-18/h4-8H2,1-3H3,(H,14,15)
InChIKeySJHOQXHXZMMVRK-UHFFFAOYSA-N
XLogP-0.02
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922539) is 7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1n[nH]c(C)c1CN1CCc2nn(C)c(=O)n2CC1.
What is the InChIKey of 7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is SJHOQXHXZMMVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-9-11(10(2)15-14-9)8-18-5-4-12-16-17(3)13(20)19(12)7-6-18/h4-8H2,1-3H3,(H,14,15).
What are the key properties of 7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 276.34 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).