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

C24H20ClN7O4 — CID 136604000

IUPACN-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)c1
InChIInChI=1S/C24H20ClN7O4/c1-13-7-20(27-22(33)14-8-17(35-2)11-18(9-14)36-3)32(30-13)24-28-21-19(23(34)29-24)12-26-31(21)16-6-4-5-15(25)10-16/h4-12H,1-3H3,(H,27,33)(H,28,29,34)
InChIKeyXEQOKJSQRGJIDN-UHFFFAOYSA-N
MW505.92 g/mol
LogP3.53
Rot. Bonds6

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

N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide (PubChem CID 136604000) has the molecular formula C24H20ClN7O4 and a molecular weight of 505.92 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]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide
PubChem CID136604000
Molecular FormulaC24H20ClN7O4
Molecular Weight505.92 g/mol
Exact Mass505.13
IUPAC NameN-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)c1
InChIInChI=1S/C24H20ClN7O4/c1-13-7-20(27-22(33)14-8-17(35-2)11-18(9-14)36-3)32(30-13)24-28-21-19(23(34)29-24)12-26-31(21)16-6-4-5-15(25)10-16/h4-12H,1-3H3,(H,27,33)(H,28,29,34)
InChIKeyXEQOKJSQRGJIDN-UHFFFAOYSA-N
XLogP3.53
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.92
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide
CID 136603986
3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136630610
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
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
(Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 136604032
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide
CID 136604083
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-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide
CID 136604453
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-[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-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]naphthalene-2-carboxamide
CID 136604276

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]-3,5-dimethoxybenzamide?
The IUPAC name of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide (CID 136604000) is N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide.
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]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)c1.
What is the InChIKey of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide?
The InChIKey is XEQOKJSQRGJIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O4/c1-13-7-20(27-22(33)14-8-17(35-2)11-18(9-14)36-3)32(30-13)24-28-21-19(23(34)29-24)12-26-31(21)16-6-4-5-15(25)10-16/h4-12H,1-3H3,(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]-3,5-dimethoxybenzamide?
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide has a molecular weight of 505.92 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]-3,5-dimethoxybenzamide is sourced from PubChem (CID 136604000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).