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

C12H18N6O — CID 91922534

IUPAC7-[(2,5-dimethylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1cc(CN2CCc3n[nH]c(=O)n3CC2)n(C)n1
InChIInChI=1S/C12H18N6O/c1-9-7-10(16(2)15-9)8-17-4-3-11-13-14-12(19)18(11)6-5-17/h7H,3-6,8H2,1-2H3,(H,14,19)
InChIKeyWSZMVQQZKYJLRL-UHFFFAOYSA-N
MW262.32 g/mol
LogP-0.33
Rot. Bonds2

About 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

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 (PubChem CID 91922534) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(2,5-dimethylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922534
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name7-[(2,5-dimethylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1cc(CN2CCc3n[nH]c(=O)n3CC2)n(C)n1
InChIInChI=1S/C12H18N6O/c1-9-7-10(16(2)15-9)8-17-4-3-11-13-14-12(19)18(11)6-5-17/h7H,3-6,8H2,1-2H3,(H,14,19)
InChIKeyWSZMVQQZKYJLRL-UHFFFAOYSA-N
XLogP-0.33
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CN2CCc3n[nH]c(=O)n3CC2)n(C)n1.
What is the InChIKey of 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?
The InChIKey is WSZMVQQZKYJLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-9-7-10(16(2)15-9)8-17-4-3-11-13-14-12(19)18(11)6-5-17/h7H,3-6,8H2,1-2H3,(H,14,19).
What are the key properties of 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?
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 has a molecular weight of 262.32 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91922534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).