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

C24H20ClN7O2S — CID 136604083

IUPACN-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide
SMILESCCSc1ccccc1C(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C24H20ClN7O2S/c1-3-35-19-10-5-4-9-17(19)22(33)27-20-11-14(2)30-32(20)24-28-21-18(23(34)29-24)13-26-31(21)16-8-6-7-15(25)12-16/h4-13H,3H2,1-2H3,(H,27,33)(H,28,29,34)
InChIKeyZRYWRXBKLPMHDO-UHFFFAOYSA-N
MW505.99 g/mol
LogP4.62
Rot. Bonds6

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

N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide (PubChem CID 136604083) has the molecular formula C24H20ClN7O2S and a molecular weight of 505.99 g/mol. Its IUPAC name is N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide
PubChem CID136604083
Molecular FormulaC24H20ClN7O2S
Molecular Weight505.99 g/mol
Exact Mass505.11
IUPAC NameN-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide
SMILESCCSc1ccccc1C(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C24H20ClN7O2S/c1-3-35-19-10-5-4-9-17(19)22(33)27-20-11-14(2)30-32(20)24-28-21-18(23(34)29-24)13-26-31(21)16-8-6-7-15(25)12-16/h4-13H,3H2,1-2H3,(H,27,33)(H,28,29,34)
InChIKeyZRYWRXBKLPMHDO-UHFFFAOYSA-N
XLogP4.62
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.99
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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]naphthalene-1-carboxamide
CID 136603925
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
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
5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136603913
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
2-chloro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604575
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-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]naphthalene-1-carboxamide
CID 136604384
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-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide
CID 136604093

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide?
The IUPAC name of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide (CID 136604083) is N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide.
What is the SMILES notation for N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide?
The canonical SMILES for N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide is CCSc1ccccc1C(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1.
What is the InChIKey of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide?
The InChIKey is ZRYWRXBKLPMHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O2S/c1-3-35-19-10-5-4-9-17(19)22(33)27-20-11-14(2)30-32(20)24-28-21-18(23(34)29-24)13-26-31(21)16-8-6-7-15(25)12-16/h4-13H,3H2,1-2H3,(H,27,33)(H,28,29,34).
What are the key properties of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide?
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide has a molecular weight of 505.99 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide is sourced from PubChem (CID 136604083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).