3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

C14H17ClN4O2 — CID 136633861

IUPAC3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCOCCc1nc2c(C#CCCCCCl)[nH]nc2c(=O)[nH]1
InChIInChI=1S/C14H17ClN4O2/c1-21-9-7-11-16-12-10(6-4-2-3-5-8-15)18-19-13(12)14(20)17-11/h2-3,5,7-9H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyZJDAKFSSRVESFC-UHFFFAOYSA-N
MW308.77 g/mol
LogP1.60
Rot. Bonds6

About 3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 136633861) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is 3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
PubChem CID136633861
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCOCCc1nc2c(C#CCCCCCl)[nH]nc2c(=O)[nH]1
InChIInChI=1S/C14H17ClN4O2/c1-21-9-7-11-16-12-10(6-4-2-3-5-8-15)18-19-13(12)14(20)17-11/h2-3,5,7-9H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyZJDAKFSSRVESFC-UHFFFAOYSA-N
XLogP1.60
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (CID 136633861) is 3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is COCCc1nc2c(C#CCCCCCl)[nH]nc2c(=O)[nH]1.
What is the InChIKey of 3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is ZJDAKFSSRVESFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-21-9-7-11-16-12-10(6-4-2-3-5-8-15)18-19-13(12)14(20)17-11/h2-3,5,7-9H2,1H3,(H,18,19)(H,16,17,20).
What are the key properties of 3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 308.77 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chlorohex-1-ynyl)-5-(2-methoxyethyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 136633861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).