3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C15H13N7 — CID 123589966

IUPAC3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c(-c3cnn(Cc4ccccc4)c3)c12
InChIInChI=1S/C15H13N7/c16-14-12-13(20-21-15(12)18-9-17-14)11-6-19-22(8-11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2,(H3,16,17,18,20,21)
InChIKeyYENKXLRMBXHNRX-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.85
Rot. Bonds3

About 3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 123589966) has the molecular formula C15H13N7 and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID123589966
Molecular FormulaC15H13N7
Molecular Weight291.32 g/mol
Exact Mass291.12
IUPAC Name3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c(-c3cnn(Cc4ccccc4)c3)c12
InChIInChI=1S/C15H13N7/c16-14-12-13(20-21-15(12)18-9-17-14)11-6-19-22(8-11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2,(H3,16,17,18,20,21)
InChIKeyYENKXLRMBXHNRX-UHFFFAOYSA-N
XLogP1.85
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 123589966) is 3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2n[nH]c(-c3cnn(Cc4ccccc4)c3)c12.
What is the InChIKey of 3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YENKXLRMBXHNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7/c16-14-12-13(20-21-15(12)18-9-17-14)11-6-19-22(8-11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2,(H3,16,17,18,20,21).
What are the key properties of 3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 291.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 123589966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).