N-(3,4-dichlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide

C23H25Cl2N7O3 — CID 135874430

IUPACN-(3,4-dichlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)n3)nc2n(CCC)c1=O
InChIInChI=1S/C23H25Cl2N7O3/c1-4-8-30-21-19(22(34)31(9-5-2)23(30)35)27-20(28-21)17-10-13(3)32(29-17)12-18(33)26-14-6-7-15(24)16(25)11-14/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,26,33)(H,27,28)
InChIKeyNZJXENSTQVTKFD-UHFFFAOYSA-N
MW518.41 g/mol
LogP3.82
Rot. Bonds8

About N-(3,4-dichlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide

N-(3,4-dichlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide (PubChem CID 135874430) has the molecular formula C23H25Cl2N7O3 and a molecular weight of 518.41 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide
PubChem CID135874430
Molecular FormulaC23H25Cl2N7O3
Molecular Weight518.41 g/mol
Exact Mass517.14
IUPAC NameN-(3,4-dichlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)n3)nc2n(CCC)c1=O
InChIInChI=1S/C23H25Cl2N7O3/c1-4-8-30-21-19(22(34)31(9-5-2)23(30)35)27-20(28-21)17-10-13(3)32(29-17)12-18(33)26-14-6-7-15(24)16(25)11-14/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,26,33)(H,27,28)
InChIKeyNZJXENSTQVTKFD-UHFFFAOYSA-N
XLogP3.82
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide (CID 135874430) is N-(3,4-dichlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide is CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)n3)nc2n(CCC)c1=O.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide?
The InChIKey is NZJXENSTQVTKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N7O3/c1-4-8-30-21-19(22(34)31(9-5-2)23(30)35)27-20(28-21)17-10-13(3)32(29-17)12-18(33)26-14-6-7-15(24)16(25)11-14/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,26,33)(H,27,28).
What are the key properties of N-(3,4-dichlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide?
N-(3,4-dichlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide has a molecular weight of 518.41 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide is sourced from PubChem (CID 135874430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).