N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

C25H27N7O4 — CID 74533159

IUPACN-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)OCO3)n(C2NC(=O)C3CNN(c4ccc(C)c(C)c4)C3N2)n1
InChIInChI=1S/C25H27N7O4/c1-13-4-6-17(8-14(13)2)31-22-18(11-26-31)24(34)29-25(28-22)32-21(9-15(3)30-32)27-23(33)16-5-7-19-20(10-16)36-12-35-19/h4-10,18,22,25-26,28H,11-12H2,1-3H3,(H,27,33)(H,29,34)
InChIKeyGGCKWYLHWRZROU-UHFFFAOYSA-N
MW489.54 g/mol
LogP1.93
Rot. Bonds4

About N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 74533159) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID74533159
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC NameN-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)OCO3)n(C2NC(=O)C3CNN(c4ccc(C)c(C)c4)C3N2)n1
InChIInChI=1S/C25H27N7O4/c1-13-4-6-17(8-14(13)2)31-22-18(11-26-31)24(34)29-25(28-22)32-21(9-15(3)30-32)27-23(33)16-5-7-19-20(10-16)36-12-35-19/h4-10,18,22,25-26,28H,11-12H2,1-3H3,(H,27,33)(H,29,34)
InChIKeyGGCKWYLHWRZROU-UHFFFAOYSA-N
XLogP1.93
TPSA121.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide
CID 74533149
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 74533142
N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide
CID 74415555
N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-4-oxochromene-2-carboxamide
CID 74532567
N-[2-[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-propylpentanamide
CID 74536241
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 135881032
N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide
CID 74415534
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 2370782
N-[2-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide
CID 78715484
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 42157747
N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557334
N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 71645351

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 74533159) is N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is Cc1cc(NC(=O)c2ccc3c(c2)OCO3)n(C2NC(=O)C3CNN(c4ccc(C)c(C)c4)C3N2)n1.
What is the InChIKey of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GGCKWYLHWRZROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-13-4-6-17(8-14(13)2)31-22-18(11-26-31)24(34)29-25(28-22)32-21(9-15(3)30-32)27-23(33)16-5-7-19-20(10-16)36-12-35-19/h4-10,18,22,25-26,28H,11-12H2,1-3H3,(H,27,33)(H,29,34).
What are the key properties of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 1.93, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 74533159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).