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

C25H21N7O4 — CID 135881032

IUPACN-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)OCO3)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1
InChIInChI=1S/C25H21N7O4/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/h4-11H,12H2,1-3H3,(H,27,33)(H,28,29,34)
InChIKeyUQAHNWFDAPWMNP-UHFFFAOYSA-N
MW483.49 g/mol
LogP3.20
Rot. Bonds4

About 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

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 (PubChem CID 135881032) has the molecular formula C25H21N7O4 and a molecular weight of 483.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID135881032
Molecular FormulaC25H21N7O4
Molecular Weight483.49 g/mol
Exact Mass483.17
IUPAC NameN-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)OCO3)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1
InChIInChI=1S/C25H21N7O4/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/h4-11H,12H2,1-3H3,(H,27,33)(H,28,29,34)
InChIKeyUQAHNWFDAPWMNP-UHFFFAOYSA-N
XLogP3.20
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide
CID 136604453
ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate
CID 136604539
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylbutanamide
CID 136604443
methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
CID 136604540
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]naphthalene-2-carboxamide
CID 136604276
3,4-difluoro-N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]benzamide
CID 135908820
4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604008
3-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604251
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide
CID 136603986
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide
CID 136604503
N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]naphthalene-2-carboxamide
CID 136604596
1-(4-chlorophenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclopentane-1-carboxamide
CID 136604510

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(NC(=O)c2ccc3c(c2)OCO3)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1.
What is the InChIKey of 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?
The InChIKey is UQAHNWFDAPWMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O4/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/h4-11H,12H2,1-3H3,(H,27,33)(H,28,29,34).
What are the key properties of 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?
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 has a molecular weight of 483.49 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 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-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135881032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).