2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid

C23H19ClN8O6 — CID 139517164

IUPAC2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCCn1c(COc2ccc(-n3[nH]c(C(=O)O)cc3=O)nn2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN8O6/c1-2-30-16(11-38-17-8-7-15(27-28-17)32-18(33)9-14(29-32)22(35)36)25-20-19(30)21(34)26-23(37)31(20)10-12-3-5-13(24)6-4-12/h3-9,29H,2,10-11H2,1H3,(H,35,36)(H,26,34,37)
InChIKeyWHECFBGZPLGGHC-UHFFFAOYSA-N
MW538.91 g/mol
LogP1.15
Rot. Bonds8

About 2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid

2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 139517164) has the molecular formula C23H19ClN8O6 and a molecular weight of 538.91 g/mol. Its IUPAC name is 2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID139517164
Molecular FormulaC23H19ClN8O6
Molecular Weight538.91 g/mol
Exact Mass538.11
IUPAC Name2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCCn1c(COc2ccc(-n3[nH]c(C(=O)O)cc3=O)nn2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN8O6/c1-2-30-16(11-38-17-8-7-15(27-28-17)32-18(33)9-14(29-32)22(35)36)25-20-19(30)21(34)26-23(37)31(20)10-12-3-5-13(24)6-4-12/h3-9,29H,2,10-11H2,1H3,(H,35,36)(H,26,34,37)
InChIKeyWHECFBGZPLGGHC-UHFFFAOYSA-N
XLogP1.15
TPSA182.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.91
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid (CID 139517164) is 2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid is CCn1c(COc2ccc(-n3[nH]c(C(=O)O)cc3=O)nn2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is WHECFBGZPLGGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN8O6/c1-2-30-16(11-38-17-8-7-15(27-28-17)32-18(33)9-14(29-32)22(35)36)25-20-19(30)21(34)26-23(37)31(20)10-12-3-5-13(24)6-4-12/h3-9,29H,2,10-11H2,1H3,(H,35,36)(H,26,34,37).
What are the key properties of 2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid?
2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 538.91 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 139517164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).