[5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol

C15H16ClN3O3 — CID 91774085

IUPAC[5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol
SMILESOCc1cc2n(n1)CCN(Cc1cc3c(cc1Cl)OCO3)C2
InChIInChI=1S/C15H16ClN3O3/c16-13-5-15-14(21-9-22-15)3-10(13)6-18-1-2-19-12(7-18)4-11(8-20)17-19/h3-5,20H,1-2,6-9H2
InChIKeyFBOWAKWVAQLGCC-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.77
Rot. Bonds3

About [5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol

[5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol (PubChem CID 91774085) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is [5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol
PubChem CID91774085
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name[5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol
SMILESOCc1cc2n(n1)CCN(Cc1cc3c(cc1Cl)OCO3)C2
InChIInChI=1S/C15H16ClN3O3/c16-13-5-15-14(21-9-22-15)3-10(13)6-18-1-2-19-12(7-18)4-11(8-20)17-19/h3-5,20H,1-2,6-9H2
InChIKeyFBOWAKWVAQLGCC-UHFFFAOYSA-N
XLogP1.77
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 23289937
[5-[(4-cyclopentyloxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol
CID 91767699
(5-pent-2-ynyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methanol
CID 91790243
2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 98576071
2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 10248060
2-(2-chloro-4-fluorophenyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 91774106
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
CID 77083186
[5-[(2-phenylmethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 90651735
2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol
CID 28770030
2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126435985
[5-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 91793262
4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole
CID 140978869

Frequently Asked Questions

What is the IUPAC name of [5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol?
The IUPAC name of [5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol (CID 91774085) is [5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol.
What is the SMILES notation for [5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol?
The canonical SMILES for [5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol is OCc1cc2n(n1)CCN(Cc1cc3c(cc1Cl)OCO3)C2.
What is the InChIKey of [5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol?
The InChIKey is FBOWAKWVAQLGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c16-13-5-15-14(21-9-22-15)3-10(13)6-18-1-2-19-12(7-18)4-11(8-20)17-19/h3-5,20H,1-2,6-9H2.
What are the key properties of [5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol?
[5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol has a molecular weight of 321.76 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol is sourced from PubChem (CID 91774085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).