[2-chloro-7-(4-methoxybutyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanediol

C12H16ClN3O3 — CID 138564363

IUPAC[2-chloro-7-(4-methoxybutyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanediol
SMILESCOCCCCc1c(C(O)O)cnc2cc(Cl)nn12
InChIInChI=1S/C12H16ClN3O3/c1-19-5-3-2-4-9-8(12(17)18)7-14-11-6-10(13)15-16(9)11/h6-7,12,17-18H,2-5H2,1H3
InChIKeyFLISMKVHZIWLFC-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.34
Rot. Bonds6

About [2-chloro-7-(4-methoxybutyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanediol

[2-chloro-7-(4-methoxybutyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanediol (PubChem CID 138564363) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is [2-chloro-7-(4-methoxybutyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanediol.

Molecular Properties

Compound Name[2-chloro-7-(4-methoxybutyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanediol
PubChem CID138564363
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name[2-chloro-7-(4-methoxybutyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanediol
SMILESCOCCCCc1c(C(O)O)cnc2cc(Cl)nn12
InChIInChI=1S/C12H16ClN3O3/c1-19-5-3-2-4-9-8(12(17)18)7-14-11-6-10(13)15-16(9)11/h6-7,12,17-18H,2-5H2,1H3
InChIKeyFLISMKVHZIWLFC-UHFFFAOYSA-N
XLogP1.34
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-7-(4-methoxybutyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanediol?
The IUPAC name of [2-chloro-7-(4-methoxybutyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanediol (CID 138564363) is [2-chloro-7-(4-methoxybutyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanediol.
What is the SMILES notation for [2-chloro-7-(4-methoxybutyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanediol?
The canonical SMILES for [2-chloro-7-(4-methoxybutyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanediol is COCCCCc1c(C(O)O)cnc2cc(Cl)nn12.
What is the InChIKey of [2-chloro-7-(4-methoxybutyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanediol?
The InChIKey is FLISMKVHZIWLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-19-5-3-2-4-9-8(12(17)18)7-14-11-6-10(13)15-16(9)11/h6-7,12,17-18H,2-5H2,1H3.
What are the key properties of [2-chloro-7-(4-methoxybutyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanediol?
[2-chloro-7-(4-methoxybutyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanediol has a molecular weight of 285.73 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-7-(4-methoxybutyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanediol is sourced from PubChem (CID 138564363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).