2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide

C18H15Cl2N7O3 — CID 136604602

IUPAC2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(-c2nc3c(cnn3C)c(=O)[nH]2)n1
InChIInChI=1S/C18H15Cl2N7O3/c1-9-5-14(22-15(28)8-30-13-4-3-10(19)6-12(13)20)27(25-9)18-23-16-11(17(29)24-18)7-21-26(16)2/h3-7H,8H2,1-2H3,(H,22,28)(H,23,24,29)
InChIKeyYIWGGXWJXSQROT-UHFFFAOYSA-N
MW448.27 g/mol
LogP2.48
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide

2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide (PubChem CID 136604602) has the molecular formula C18H15Cl2N7O3 and a molecular weight of 448.27 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
PubChem CID136604602
Molecular FormulaC18H15Cl2N7O3
Molecular Weight448.27 g/mol
Exact Mass447.06
IUPAC Name2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(-c2nc3c(cnn3C)c(=O)[nH]2)n1
InChIInChI=1S/C18H15Cl2N7O3/c1-9-5-14(22-15(28)8-30-13-4-3-10(19)6-12(13)20)27(25-9)18-23-16-11(17(29)24-18)7-21-26(16)2/h3-7H,8H2,1-2H3,(H,22,28)(H,23,24,29)
InChIKeyYIWGGXWJXSQROT-UHFFFAOYSA-N
XLogP2.48
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-2-(2,4-dichlorophenoxy)acetamide
CID 136604165
2-(4-ethoxyphenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136604608
2-chloro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604575
3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide
CID 136604558
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-[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 135885859
2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136604647
2-(3-methoxyphenyl)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136604648
3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604674
N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide
CID 136604093
N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-phenoxyacetamide
CID 135880839

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide (CID 136604602) is 2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide is Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(-c2nc3c(cnn3C)c(=O)[nH]2)n1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide?
The InChIKey is YIWGGXWJXSQROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N7O3/c1-9-5-14(22-15(28)8-30-13-4-3-10(19)6-12(13)20)27(25-9)18-23-16-11(17(29)24-18)7-21-26(16)2/h3-7H,8H2,1-2H3,(H,22,28)(H,23,24,29).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide?
2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide has a molecular weight of 448.27 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 136604602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).