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

C16H20N4O2 — CID 91763585

IUPAC1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C16H20N4O2/c21-12-14-10-15-11-19(8-3-9-20(15)18-14)16(22)6-5-13-4-1-2-7-17-13/h1-2,4,7,10,21H,3,5-6,8-9,11-12H2
InChIKeyYROVGCYGCGSZSW-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.14
Rot. Bonds4

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

1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 91763585) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-pyridin-2-ylpropan-1-one
PubChem CID91763585
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C16H20N4O2/c21-12-14-10-15-11-19(8-3-9-20(15)18-14)16(22)6-5-13-4-1-2-7-17-13/h1-2,4,7,10,21H,3,5-6,8-9,11-12H2
InChIKeyYROVGCYGCGSZSW-UHFFFAOYSA-N
XLogP1.14
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-pyridin-2-ylpropan-1-one (CID 91763585) is 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-pyridin-2-ylpropan-1-one is O=C(CCc1ccccn1)N1CCCn2nc(CO)cc2C1.
What is the InChIKey of 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-pyridin-2-ylpropan-1-one?
The InChIKey is YROVGCYGCGSZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-12-14-10-15-11-19(8-3-9-20(15)18-14)16(22)6-5-13-4-1-2-7-17-13/h1-2,4,7,10,21H,3,5-6,8-9,11-12H2.
What are the key properties of 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-pyridin-2-ylpropan-1-one?
1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 300.36 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 91763585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).