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

C13H18N6O2 — CID 91922532

IUPAC7-[3-(4-methylpyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1cnn(CCC(=O)N2CCc3n[nH]c(=O)n3CC2)c1
InChIInChI=1S/C13H18N6O2/c1-10-8-14-18(9-10)5-3-12(20)17-4-2-11-15-16-13(21)19(11)7-6-17/h8-9H,2-7H2,1H3,(H,16,21)
InChIKeyFLLXUZMZKHJCRH-UHFFFAOYSA-N
MW290.33 g/mol
LogP-0.45
Rot. Bonds3

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

7-[3-(4-methylpyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922532) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 7-[3-(4-methylpyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[3-(4-methylpyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922532
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name7-[3-(4-methylpyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1cnn(CCC(=O)N2CCc3n[nH]c(=O)n3CC2)c1
InChIInChI=1S/C13H18N6O2/c1-10-8-14-18(9-10)5-3-12(20)17-4-2-11-15-16-13(21)19(11)7-6-17/h8-9H,2-7H2,1H3,(H,16,21)
InChIKeyFLLXUZMZKHJCRH-UHFFFAOYSA-N
XLogP-0.45
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-methylpyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[3-(4-methylpyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922532) is 7-[3-(4-methylpyrazol-1-yl)propanoyl]-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-[3-(4-methylpyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[3-(4-methylpyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1cnn(CCC(=O)N2CCc3n[nH]c(=O)n3CC2)c1.
What is the InChIKey of 7-[3-(4-methylpyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is FLLXUZMZKHJCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-10-8-14-18(9-10)5-3-12(20)17-4-2-11-15-16-13(21)19(11)7-6-17/h8-9H,2-7H2,1H3,(H,16,21).
What are the key properties of 7-[3-(4-methylpyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[3-(4-methylpyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 290.33 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-methylpyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).