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

C23H25Cl2N7O4 — CID 135489238

IUPACN-(3,4-dichlorophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(Cl)c(Cl)c4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C23H25Cl2N7O4/c1-4-8-31-21-19(22(34)32(9-5-2)23(31)35)27-20(28-21)16-11-18(29-30(16)3)36-12-17(33)26-13-6-7-14(24)15(25)10-13/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,26,33)(H,27,28)
InChIKeyOESRCCUPNGDTIR-UHFFFAOYSA-N
MW534.40 g/mol
LogP3.43
Rot. Bonds9

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

N-(3,4-dichlorophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide (PubChem CID 135489238) has the molecular formula C23H25Cl2N7O4 and a molecular weight of 534.40 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
PubChem CID135489238
Molecular FormulaC23H25Cl2N7O4
Molecular Weight534.40 g/mol
Exact Mass533.13
IUPAC NameN-(3,4-dichlorophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(Cl)c(Cl)c4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C23H25Cl2N7O4/c1-4-8-31-21-19(22(34)32(9-5-2)23(31)35)27-20(28-21)16-11-18(29-30(16)3)36-12-17(33)26-13-6-7-14(24)15(25)10-13/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,26,33)(H,27,28)
InChIKeyOESRCCUPNGDTIR-UHFFFAOYSA-N
XLogP3.43
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide (CID 135489238) is N-(3,4-dichlorophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide is CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(Cl)c(Cl)c4)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
The InChIKey is OESRCCUPNGDTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N7O4/c1-4-8-31-21-19(22(34)32(9-5-2)23(31)35)27-20(28-21)16-11-18(29-30(16)3)36-12-17(33)26-13-6-7-14(24)15(25)10-13/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-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
N-(3,4-dichlorophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide has a molecular weight of 534.40 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide is sourced from PubChem (CID 135489238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).