1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one

C17H21N3O2 — CID 53015178

IUPAC1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
SMILESCCC(=O)N1CCCn2nc(-c3cccc(OC)c3)cc2C1
InChIInChI=1S/C17H21N3O2/c1-3-17(21)19-8-5-9-20-14(12-19)11-16(18-20)13-6-4-7-15(10-13)22-2/h4,6-7,10-11H,3,5,8-9,12H2,1-2H3
InChIKeyLMLCIJQRQKVYPK-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.70
Rot. Bonds3

About 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one

1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one (PubChem CID 53015178) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
PubChem CID53015178
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
SMILESCCC(=O)N1CCCn2nc(-c3cccc(OC)c3)cc2C1
InChIInChI=1S/C17H21N3O2/c1-3-17(21)19-8-5-9-20-14(12-19)11-16(18-20)13-6-4-7-15(10-13)22-2/h4,6-7,10-11H,3,5,8-9,12H2,1-2H3
InChIKeyLMLCIJQRQKVYPK-UHFFFAOYSA-N
XLogP2.70
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The IUPAC name of 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one (CID 53015178) is 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The canonical SMILES for 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one is CCC(=O)N1CCCn2nc(-c3cccc(OC)c3)cc2C1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The InChIKey is LMLCIJQRQKVYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-17(21)19-8-5-9-20-14(12-19)11-16(18-20)13-6-4-7-15(10-13)22-2/h4,6-7,10-11H,3,5,8-9,12H2,1-2H3.
What are the key properties of 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one has a molecular weight of 299.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one is sourced from PubChem (CID 53015178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).