5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2-dimethylpyridin-4-one

C16H20N4O3 — CID 91779447

IUPAC5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2-dimethylpyridin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCCn3nc(CO)cc3C2)cn1C
InChIInChI=1S/C16H20N4O3/c1-11-6-15(22)14(9-18(11)2)16(23)19-4-3-5-20-13(8-19)7-12(10-21)17-20/h6-7,9,21H,3-5,8,10H2,1-2H3
InChIKeyKAHVPCKNAOQKDG-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.43
Rot. Bonds2

About 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2-dimethylpyridin-4-one

5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2-dimethylpyridin-4-one (PubChem CID 91779447) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2-dimethylpyridin-4-one.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2-dimethylpyridin-4-one
PubChem CID91779447
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2-dimethylpyridin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCCn3nc(CO)cc3C2)cn1C
InChIInChI=1S/C16H20N4O3/c1-11-6-15(22)14(9-18(11)2)16(23)19-4-3-5-20-13(8-19)7-12(10-21)17-20/h6-7,9,21H,3-5,8,10H2,1-2H3
InChIKeyKAHVPCKNAOQKDG-UHFFFAOYSA-N
XLogP0.43
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2-dimethylpyridin-4-one?
The IUPAC name of 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2-dimethylpyridin-4-one (CID 91779447) is 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2-dimethylpyridin-4-one.
What is the SMILES notation for 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2-dimethylpyridin-4-one?
The canonical SMILES for 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2-dimethylpyridin-4-one is Cc1cc(=O)c(C(=O)N2CCCn3nc(CO)cc3C2)cn1C.
What is the InChIKey of 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2-dimethylpyridin-4-one?
The InChIKey is KAHVPCKNAOQKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11-6-15(22)14(9-18(11)2)16(23)19-4-3-5-20-13(8-19)7-12(10-21)17-20/h6-7,9,21H,3-5,8,10H2,1-2H3.
What are the key properties of 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2-dimethylpyridin-4-one?
5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2-dimethylpyridin-4-one has a molecular weight of 316.36 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2-dimethylpyridin-4-one is sourced from PubChem (CID 91779447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).