2,3,7-trimethyl-4,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-one

C9H14N4O — CID 136926519

IUPAC2,3,7-trimethyl-4,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-one
SMILESCc1c2c(nn1C)NC(C)CC(=O)N2
InChIInChI=1S/C9H14N4O/c1-5-4-7(14)11-8-6(2)13(3)12-9(8)10-5/h5H,4H2,1-3H3,(H,10,12)(H,11,14)
InChIKeyYMQWPPWFWJKNDP-UHFFFAOYSA-N
MW194.24 g/mol
LogP0.87
Rot. Bonds

About 2,3,7-trimethyl-4,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-one

2,3,7-trimethyl-4,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-one (PubChem CID 136926519) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 2,3,7-trimethyl-4,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-one.

Molecular Properties

Compound Name2,3,7-trimethyl-4,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-one
PubChem CID136926519
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name2,3,7-trimethyl-4,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-one
SMILESCc1c2c(nn1C)NC(C)CC(=O)N2
InChIInChI=1S/C9H14N4O/c1-5-4-7(14)11-8-6(2)13(3)12-9(8)10-5/h5H,4H2,1-3H3,(H,10,12)(H,11,14)
InChIKeyYMQWPPWFWJKNDP-UHFFFAOYSA-N
XLogP0.87
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,7-trimethyl-4,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-one?
The IUPAC name of 2,3,7-trimethyl-4,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-one (CID 136926519) is 2,3,7-trimethyl-4,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-one.
What is the SMILES notation for 2,3,7-trimethyl-4,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-one?
The canonical SMILES for 2,3,7-trimethyl-4,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-one is Cc1c2c(nn1C)NC(C)CC(=O)N2.
What is the InChIKey of 2,3,7-trimethyl-4,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-one?
The InChIKey is YMQWPPWFWJKNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c1-5-4-7(14)11-8-6(2)13(3)12-9(8)10-5/h5H,4H2,1-3H3,(H,10,12)(H,11,14).
What are the key properties of 2,3,7-trimethyl-4,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-one?
2,3,7-trimethyl-4,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-one has a molecular weight of 194.24 g/mol, XLogP of 0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7-trimethyl-4,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepin-5-one is sourced from PubChem (CID 136926519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).