3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one

C20H34N4O — CID 72936468

IUPAC3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCCC(C)CN1CCCn2nc(CCC(=O)N3CCCC3)cc2C1
InChIInChI=1S/C20H34N4O/c1-3-7-17(2)15-22-10-6-13-24-19(16-22)14-18(21-24)8-9-20(25)23-11-4-5-12-23/h14,17H,3-13,15-16H2,1-2H3
InChIKeyURBOALDYNWPCNU-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.08
Rot. Bonds7

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

3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 72936468) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID72936468
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCCC(C)CN1CCCn2nc(CCC(=O)N3CCCC3)cc2C1
InChIInChI=1S/C20H34N4O/c1-3-7-17(2)15-22-10-6-13-24-19(16-22)14-18(21-24)8-9-20(25)23-11-4-5-12-23/h14,17H,3-13,15-16H2,1-2H3
InChIKeyURBOALDYNWPCNU-UHFFFAOYSA-N
XLogP3.08
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 72936468) is 3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one is CCCC(C)CN1CCCn2nc(CCC(=O)N3CCCC3)cc2C1.
What is the InChIKey of 3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is URBOALDYNWPCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-3-7-17(2)15-22-10-6-13-24-19(16-22)14-18(21-24)8-9-20(25)23-11-4-5-12-23/h14,17H,3-13,15-16H2,1-2H3.
What are the key properties of 3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 346.52 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 72936468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).