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

C13H18N6O2 — CID 110197894

IUPAC2-methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1cnn(CC(=O)N2CCc3nn(C)c(=O)n3CC2)c1
InChIInChI=1S/C13H18N6O2/c1-10-7-14-18(8-10)9-12(20)17-4-3-11-15-16(2)13(21)19(11)6-5-17/h7-8H,3-6,9H2,1-2H3
InChIKeyUTZARMNMNQUOMP-UHFFFAOYSA-N
MW290.33 g/mol
LogP-0.83
Rot. Bonds2

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

2-methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 110197894) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID110197894
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name2-methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1cnn(CC(=O)N2CCc3nn(C)c(=O)n3CC2)c1
InChIInChI=1S/C13H18N6O2/c1-10-7-14-18(8-10)9-12(20)17-4-3-11-15-16(2)13(21)19(11)6-5-17/h7-8H,3-6,9H2,1-2H3
InChIKeyUTZARMNMNQUOMP-UHFFFAOYSA-N
XLogP-0.83
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
7-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyethyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922434
2-(Cyclopropylmethyl)-7-[(1-ethylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922469
2-[7-[3-(4-Methylpyrazol-1-yl)propanoyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile
CID 91922552
N-[2-(Cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL]-N-methyl-2-(4-methyl-1H-pyrazol-1-YL)acetamide
CID 91922764
1-[4-[4-(Trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 118526837
1-[4-(4-Methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 118526609
1-(4-Acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile
CID 118526729
(4-Methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone
CID 118526746
N-[2-[acetyl(methyl)amino]ethyl]-N,4-dimethylpyrazole-1-carboxamide
CID 118531151
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 31852733
1-Butyl-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]imidazolidine-2,4,5-trione
CID 31978823

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 110197894) is 2-methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1cnn(CC(=O)N2CCc3nn(C)c(=O)n3CC2)c1.
What is the InChIKey of 2-methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is UTZARMNMNQUOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-10-7-14-18(8-10)9-12(20)17-4-3-11-15-16(2)13(21)19(11)6-5-17/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 2-methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 290.33 g/mol, XLogP of -0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 110197894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).