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

C14H20N6O2 — CID 91922398

IUPAC7-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1cc(C)n(CC(=O)N2CCc3nn(C)c(=O)n3CC2)n1
InChIInChI=1S/C14H20N6O2/c1-10-8-11(2)20(15-10)9-13(21)18-5-4-12-16-17(3)14(22)19(12)7-6-18/h8H,4-7,9H2,1-3H3
InChIKeyDDOUPVZOUPHPHX-UHFFFAOYSA-N
MW304.35 g/mol
LogP-0.52
Rot. Bonds2

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

7-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922398) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 7-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922398
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Name7-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1cc(C)n(CC(=O)N2CCc3nn(C)c(=O)n3CC2)n1
InChIInChI=1S/C14H20N6O2/c1-10-8-11(2)20(15-10)9-13(21)18-5-4-12-16-17(3)14(22)19(12)7-6-18/h8H,4-7,9H2,1-3H3
InChIKeyDDOUPVZOUPHPHX-UHFFFAOYSA-N
XLogP-0.52
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922361
2-(Cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922449
2-[5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]-N~1~-(3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-A]azepin-7-YL)acetamide
CID 91922655
2-[7-amino-3-oxo-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-a]azepin-2(5H)-yl]-N-methyl-N-[(3-methyl-1-propyl-1H-pyrazol-5-yl)methyl]acetamide
CID 91910897
5-butyl-2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-oxoethyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 70771752
7-{[(1,3-Dimethyl-1H-pyrazol-5-YL)methyl](methyl)amino}-2-methyl-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 91910910
7-[(2,5-dimethylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922534
N-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylacetamide
CID 91922728
7-[(1,3-Dimethyl-1H-pyrazol-5-YL)methyl]-2-methyl-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 110197895
4-[1-[2-(3,5-Dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-2,5-dimethyl-1,2,4-triazol-3-one
CID 124049332
(7S)-2-ethyl-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
CID 164633680
N-methyl-2-[(7S)-2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide
CID 164637515

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922398) is 7-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-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-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1cc(C)n(CC(=O)N2CCc3nn(C)c(=O)n3CC2)n1.
What is the InChIKey of 7-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is DDOUPVZOUPHPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2/c1-10-8-11(2)20(15-10)9-13(21)18-5-4-12-16-17(3)14(22)19(12)7-6-18/h8H,4-7,9H2,1-3H3.
What are the key properties of 7-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 304.35 g/mol, XLogP of -0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).