5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one

C14H14ClN5O — CID 62566016

IUPAC5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)n(CCNc3ccc(Cl)cc3)cnc21
InChIInChI=1S/C14H14ClN5O/c1-19-13-12(8-18-19)14(21)20(9-17-13)7-6-16-11-4-2-10(15)3-5-11/h2-5,8-9,16H,6-7H2,1H3
InChIKeyRRAFEHJFWLGBSK-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.90
Rot. Bonds4

About 5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one

5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 62566016) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID62566016
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)n(CCNc3ccc(Cl)cc3)cnc21
InChIInChI=1S/C14H14ClN5O/c1-19-13-12(8-18-19)14(21)20(9-17-13)7-6-16-11-4-2-10(15)3-5-11/h2-5,8-9,16H,6-7H2,1H3
InChIKeyRRAFEHJFWLGBSK-UHFFFAOYSA-N
XLogP1.90
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (CID 62566016) is 5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)n(CCNc3ccc(Cl)cc3)cnc21.
What is the InChIKey of 5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is RRAFEHJFWLGBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c1-19-13-12(8-18-19)14(21)20(9-17-13)7-6-16-11-4-2-10(15)3-5-11/h2-5,8-9,16H,6-7H2,1H3.
What are the key properties of 5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 303.75 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 62566016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).