N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

C25H21N7O3 — CID 27542907

IUPACN-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)OCO3)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1
InChIInChI=1S/C25H21N7O3/c1-14-5-4-6-19(16(14)3)31-23-18(11-28-31)24(27-12-26-23)32-22(9-15(2)30-32)29-25(33)17-7-8-20-21(10-17)35-13-34-20/h4-12H,13H2,1-3H3,(H,29,33)
InChIKeyGGHXOHSZDDTCOS-UHFFFAOYSA-N
MW467.49 g/mol
LogP3.91
Rot. Bonds4

About N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 27542907) has the molecular formula C25H21N7O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID27542907
Molecular FormulaC25H21N7O3
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC NameN-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)OCO3)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1
InChIInChI=1S/C25H21N7O3/c1-14-5-4-6-19(16(14)3)31-23-18(11-28-31)24(27-12-26-23)32-22(9-15(2)30-32)29-25(33)17-7-8-20-21(10-17)35-13-34-20/h4-12H,13H2,1-3H3,(H,29,33)
InChIKeyGGHXOHSZDDTCOS-UHFFFAOYSA-N
XLogP3.91
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 27542907) is N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is Cc1cc(NC(=O)c2ccc3c(c2)OCO3)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1.
What is the InChIKey of N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GGHXOHSZDDTCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O3/c1-14-5-4-6-19(16(14)3)31-23-18(11-28-31)24(27-12-26-23)32-22(9-15(2)30-32)29-25(33)17-7-8-20-21(10-17)35-13-34-20/h4-12H,13H2,1-3H3,(H,29,33).
What are the key properties of N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 467.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 27542907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).