N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide

C21H22ClN7O2 — CID 136604098

IUPACN-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide
SMILESCc1cc(NC(=O)CC(C)(C)C)n(-c2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[nH]2)n1
InChIInChI=1S/C21H22ClN7O2/c1-12-9-16(24-17(30)10-21(2,3)4)29(27-12)20-25-18-15(19(31)26-20)11-23-28(18)14-7-5-13(22)6-8-14/h5-9,11H,10H2,1-4H3,(H,24,30)(H,25,26,31)
InChIKeyZMSQXAHKYXXDAE-UHFFFAOYSA-N
MW439.91 g/mol
LogP3.63
Rot. Bonds4

About N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide

N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide (PubChem CID 136604098) has the molecular formula C21H22ClN7O2 and a molecular weight of 439.91 g/mol. Its IUPAC name is N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide
PubChem CID136604098
Molecular FormulaC21H22ClN7O2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC NameN-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide
SMILESCc1cc(NC(=O)CC(C)(C)C)n(-c2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[nH]2)n1
InChIInChI=1S/C21H22ClN7O2/c1-12-9-16(24-17(30)10-21(2,3)4)29(27-12)20-25-18-15(19(31)26-20)11-23-28(18)14-7-5-13(22)6-8-14/h5-9,11H,10H2,1-4H3,(H,24,30)(H,25,26,31)
InChIKeyZMSQXAHKYXXDAE-UHFFFAOYSA-N
XLogP3.63
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide
CID 136604093
N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide
CID 136604165
(Z)-N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]but-2-enamide
CID 136604106
4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604008
N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-phenoxyacetamide
CID 135880839
N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide
CID 136604194
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methylphenoxy)acetamide
CID 135880920
ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate
CID 136604319
2-cyclohexyl-N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]acetamide
CID 136630526
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
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-fluorophenoxy)acetamide
CID 135880922
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide (CID 136604098) is N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide is Cc1cc(NC(=O)CC(C)(C)C)n(-c2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[nH]2)n1.
What is the InChIKey of N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide?
The InChIKey is ZMSQXAHKYXXDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O2/c1-12-9-16(24-17(30)10-21(2,3)4)29(27-12)20-25-18-15(19(31)26-20)11-23-28(18)14-7-5-13(22)6-8-14/h5-9,11H,10H2,1-4H3,(H,24,30)(H,25,26,31).
What are the key properties of N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide?
N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide has a molecular weight of 439.91 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 136604098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).