1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone

C16H27N5O2 — CID 90648619

IUPAC1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCC(O)c1cc2n(n1)CCN(C(=O)CN1CCCN(C)CC1)C2
InChIInChI=1S/C16H27N5O2/c1-13(22)15-10-14-11-20(8-9-21(14)17-15)16(23)12-19-5-3-4-18(2)6-7-19/h10,13,22H,3-9,11-12H2,1-2H3
InChIKeyNBJUTCUTYMSRSW-UHFFFAOYSA-N
MW321.42 g/mol
LogP-0.08
Rot. Bonds3

About 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone

1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 90648619) has the molecular formula C16H27N5O2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID90648619
Molecular FormulaC16H27N5O2
Molecular Weight321.42 g/mol
Exact Mass321.22
IUPAC Name1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCC(O)c1cc2n(n1)CCN(C(=O)CN1CCCN(C)CC1)C2
InChIInChI=1S/C16H27N5O2/c1-13(22)15-10-14-11-20(8-9-21(14)17-15)16(23)12-19-5-3-4-18(2)6-7-19/h10,13,22H,3-9,11-12H2,1-2H3
InChIKeyNBJUTCUTYMSRSW-UHFFFAOYSA-N
XLogP-0.08
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 90648619) is 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone is CC(O)c1cc2n(n1)CCN(C(=O)CN1CCCN(C)CC1)C2.
What is the InChIKey of 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is NBJUTCUTYMSRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-13(22)15-10-14-11-20(8-9-21(14)17-15)16(23)12-19-5-3-4-18(2)6-7-19/h10,13,22H,3-9,11-12H2,1-2H3.
What are the key properties of 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone?
1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 321.42 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 90648619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).