1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one

C15H22N4O2 — CID 70713168

IUPAC1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one
SMILESO=C(CCc1cc2n(n1)CCCNC2)N1CC=CC1CO
InChIInChI=1S/C15H22N4O2/c20-11-13-3-1-7-18(13)15(21)5-4-12-9-14-10-16-6-2-8-19(14)17-12/h1,3,9,13,16,20H,2,4-8,10-11H2
InChIKeyZWEDBGLQNWZAFE-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.07
Rot. Bonds4

About 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one

1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one (PubChem CID 70713168) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one
PubChem CID70713168
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one
SMILESO=C(CCc1cc2n(n1)CCCNC2)N1CC=CC1CO
InChIInChI=1S/C15H22N4O2/c20-11-13-3-1-7-18(13)15(21)5-4-12-9-14-10-16-6-2-8-19(14)17-12/h1,3,9,13,16,20H,2,4-8,10-11H2
InChIKeyZWEDBGLQNWZAFE-UHFFFAOYSA-N
XLogP0.07
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one (CID 70713168) is 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one is O=C(CCc1cc2n(n1)CCCNC2)N1CC=CC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one?
The InChIKey is ZWEDBGLQNWZAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c20-11-13-3-1-7-18(13)15(21)5-4-12-9-14-10-16-6-2-8-19(14)17-12/h1,3,9,13,16,20H,2,4-8,10-11H2.
What are the key properties of 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one?
1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one has a molecular weight of 290.37 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one is sourced from PubChem (CID 70713168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).