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

C23H26ClN7O3 — CID 135678052

IUPACN-(4-chlorophenyl)-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)cc4)n3)nc2n(CCC)c1=O
InChIInChI=1S/C23H26ClN7O3/c1-4-10-29-21-19(22(33)30(11-5-2)23(29)34)26-20(27-21)17-12-14(3)31(28-17)13-18(32)25-16-8-6-15(24)7-9-16/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,32)(H,26,27)
InChIKeyLEFONFHFOHMHTQ-UHFFFAOYSA-N
MW483.96 g/mol
LogP3.17
Rot. Bonds8

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

N-(4-chlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide (PubChem CID 135678052) has the molecular formula C23H26ClN7O3 and a molecular weight of 483.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide
PubChem CID135678052
Molecular FormulaC23H26ClN7O3
Molecular Weight483.96 g/mol
Exact Mass483.18
IUPAC NameN-(4-chlorophenyl)-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)cc4)n3)nc2n(CCC)c1=O
InChIInChI=1S/C23H26ClN7O3/c1-4-10-29-21-19(22(33)30(11-5-2)23(29)34)26-20(27-21)17-12-14(3)31(28-17)13-18(32)25-16-8-6-15(24)7-9-16/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,32)(H,26,27)
InChIKeyLEFONFHFOHMHTQ-UHFFFAOYSA-N
XLogP3.17
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide (CID 135678052) is N-(4-chlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-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)cc4)n3)nc2n(CCC)c1=O.
What is the InChIKey of N-(4-chlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide?
The InChIKey is LEFONFHFOHMHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O3/c1-4-10-29-21-19(22(33)30(11-5-2)23(29)34)26-20(27-21)17-12-14(3)31(28-17)13-18(32)25-16-8-6-15(24)7-9-16/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,32)(H,26,27).
What are the key properties of N-(4-chlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide?
N-(4-chlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide has a molecular weight of 483.96 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide is sourced from PubChem (CID 135678052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).