3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C11H8ClN5 — CID 14638906

IUPAC3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C11H8ClN5/c12-7-3-1-6(2-4-7)9-8-10(13)14-5-15-11(8)17-16-9/h1-5H,(H3,13,14,15,16,17)
InChIKeyCVFFSNDOBXFEKR-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.26
Rot. Bonds1

About 3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 14638906) has the molecular formula C11H8ClN5 and a molecular weight of 245.67 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID14638906
Molecular FormulaC11H8ClN5
Molecular Weight245.67 g/mol
Exact Mass245.05
IUPAC Name3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C11H8ClN5/c12-7-3-1-6(2-4-7)9-8-10(13)14-5-15-11(8)17-16-9/h1-5H,(H3,13,14,15,16,17)
InChIKeyCVFFSNDOBXFEKR-UHFFFAOYSA-N
XLogP2.26
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 14638906) is 3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2n[nH]c(-c3ccc(Cl)cc3)c12.
What is the InChIKey of 3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CVFFSNDOBXFEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5/c12-7-3-1-6(2-4-7)9-8-10(13)14-5-15-11(8)17-16-9/h1-5H,(H3,13,14,15,16,17).
What are the key properties of 3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 245.67 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 14638906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).