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

C18H21N5O3 — CID 91761435

IUPAC1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
SMILESCc1ccc2nc(COCC(=O)N3CCn4nc(CO)cc4C3)[nH]c2c1
InChIInChI=1S/C18H21N5O3/c1-12-2-3-15-16(6-12)20-17(19-15)10-26-11-18(25)22-4-5-23-14(8-22)7-13(9-24)21-23/h2-3,6-7,24H,4-5,8-11H2,1H3,(H,19,20)
InChIKeyPMAFRKLMGHUUOB-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.12
Rot. Bonds5

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

1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone (PubChem CID 91761435) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
PubChem CID91761435
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
SMILESCc1ccc2nc(COCC(=O)N3CCn4nc(CO)cc4C3)[nH]c2c1
InChIInChI=1S/C18H21N5O3/c1-12-2-3-15-16(6-12)20-17(19-15)10-26-11-18(25)22-4-5-23-14(8-22)7-13(9-24)21-23/h2-3,6-7,24H,4-5,8-11H2,1H3,(H,19,20)
InChIKeyPMAFRKLMGHUUOB-UHFFFAOYSA-N
XLogP1.12
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone (CID 91761435) is 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone is Cc1ccc2nc(COCC(=O)N3CCn4nc(CO)cc4C3)[nH]c2c1.
What is the InChIKey of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone?
The InChIKey is PMAFRKLMGHUUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-12-2-3-15-16(6-12)20-17(19-15)10-26-11-18(25)22-4-5-23-14(8-22)7-13(9-24)21-23/h2-3,6-7,24H,4-5,8-11H2,1H3,(H,19,20).
What are the key properties of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone?
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone has a molecular weight of 355.40 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone is sourced from PubChem (CID 91761435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).