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

C22H15Cl2N7O2 — CID 136604008

IUPAC4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(Cl)cc2)n(-c2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)n1
InChIInChI=1S/C22H15Cl2N7O2/c1-12-9-18(26-20(32)13-5-7-14(23)8-6-13)31(29-12)22-27-19-17(21(33)28-22)11-25-30(19)16-4-2-3-15(24)10-16/h2-11H,1H3,(H,26,32)(H,27,28,33)
InChIKeyVUVFUVBNKOCCBQ-UHFFFAOYSA-N
MW480.32 g/mol
LogP4.16
Rot. Bonds4

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

4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 136604008) has the molecular formula C22H15Cl2N7O2 and a molecular weight of 480.32 g/mol. Its IUPAC name is 4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
PubChem CID136604008
Molecular FormulaC22H15Cl2N7O2
Molecular Weight480.32 g/mol
Exact Mass479.07
IUPAC Name4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(Cl)cc2)n(-c2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)n1
InChIInChI=1S/C22H15Cl2N7O2/c1-12-9-18(26-20(32)13-5-7-14(23)8-6-13)31(29-12)22-27-19-17(21(33)28-22)11-25-30(19)16-4-2-3-15(24)10-16/h2-11H,1H3,(H,26,32)(H,27,28,33)
InChIKeyVUVFUVBNKOCCBQ-UHFFFAOYSA-N
XLogP4.16
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide
CID 136604000
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide
CID 136604083
1-(4-chlorophenyl)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 136604077
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
5-chloro-2-methoxy-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136603914
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-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide
CID 136604093
3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136630610
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
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
N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]naphthalene-1-carboxamide
CID 136603925

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide (CID 136604008) is 4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccc(Cl)cc2)n(-c2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)n1.
What is the InChIKey of 4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
The InChIKey is VUVFUVBNKOCCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N7O2/c1-12-9-18(26-20(32)13-5-7-14(23)8-6-13)31(29-12)22-27-19-17(21(33)28-22)11-25-30(19)16-4-2-3-15(24)10-16/h2-11H,1H3,(H,26,32)(H,27,28,33).
What are the key properties of 4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 480.32 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 136604008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).