methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate

C14H11ClN4O4 — CID 139225097

IUPACmethyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate
SMILESCOC(=O)c1cc(-n2c(=O)[nH]c3c(cnn3C)c2=O)ccc1Cl
InChIInChI=1S/C14H11ClN4O4/c1-18-11-9(6-16-18)12(20)19(14(22)17-11)7-3-4-10(15)8(5-7)13(21)23-2/h3-6H,1-2H3,(H,17,22)
InChIKeyUANIJOFXWHSWPW-UHFFFAOYSA-N
MW334.72 g/mol
LogP0.85
Rot. Bonds2

About methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate

methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate (PubChem CID 139225097) has the molecular formula C14H11ClN4O4 and a molecular weight of 334.72 g/mol. Its IUPAC name is methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate
PubChem CID139225097
Molecular FormulaC14H11ClN4O4
Molecular Weight334.72 g/mol
Exact Mass334.05
IUPAC Namemethyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate
SMILESCOC(=O)c1cc(-n2c(=O)[nH]c3c(cnn3C)c2=O)ccc1Cl
InChIInChI=1S/C14H11ClN4O4/c1-18-11-9(6-16-18)12(20)19(14(22)17-11)7-3-4-10(15)8(5-7)13(21)23-2/h3-6H,1-2H3,(H,17,22)
InChIKeyUANIJOFXWHSWPW-UHFFFAOYSA-N
XLogP0.85
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate
CID 122555187
ethyl 2-chloro-5-(5,6-dimethyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoate;ethyl 2-chloro-5-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)benzoate
CID 158787080
methyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135628478
methyl 2-methyl-1-oxophthalazine-5-carboxylate
CID 167974102
methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate
CID 166607583
methyl 2-chloro-5-[(1R,2R,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 7125318
5-(3-methylphenyl)-1-(4-methylphenyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 135488823
methyl 2-chloro-5-[(1R,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 26475613
methyl 2-chloro-5-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135628465
methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate
CID 167496125
methyl 1,4-dimethylindazole-7-carboxylate
CID 58524149
methyl 2-chloro-5-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6542278

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate?
The IUPAC name of methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate (CID 139225097) is methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate?
The canonical SMILES for methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate is COC(=O)c1cc(-n2c(=O)[nH]c3c(cnn3C)c2=O)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate?
The InChIKey is UANIJOFXWHSWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O4/c1-18-11-9(6-16-18)12(20)19(14(22)17-11)7-3-4-10(15)8(5-7)13(21)23-2/h3-6H,1-2H3,(H,17,22).
What are the key properties of methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate?
methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate has a molecular weight of 334.72 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate is sourced from PubChem (CID 139225097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).