2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(furan-2-ylmethyl)acetamide

C23H19ClN6O3 — CID 22575373

IUPAC2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1nn(CC(=O)NCc2ccco2)c(=O)c2c(-n3cccc3)n(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C23H19ClN6O3/c1-15-21-20(23(32)29(26-15)14-19(31)25-13-18-5-4-12-33-18)22(28-10-2-3-11-28)30(27-21)17-8-6-16(24)7-9-17/h2-12H,13-14H2,1H3,(H,25,31)
InChIKeyYMQJWKIVBTWCCH-UHFFFAOYSA-N
MW462.90 g/mol
LogP3.24
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(furan-2-ylmethyl)acetamide

2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 22575373) has the molecular formula C23H19ClN6O3 and a molecular weight of 462.90 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID22575373
Molecular FormulaC23H19ClN6O3
Molecular Weight462.90 g/mol
Exact Mass462.12
IUPAC Name2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1nn(CC(=O)NCc2ccco2)c(=O)c2c(-n3cccc3)n(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C23H19ClN6O3/c1-15-21-20(23(32)29(26-15)14-19(31)25-13-18-5-4-12-33-18)22(28-10-2-3-11-28)30(27-21)17-8-6-16(24)7-9-17/h2-12H,13-14H2,1H3,(H,25,31)
InChIKeyYMQJWKIVBTWCCH-UHFFFAOYSA-N
XLogP3.24
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(furan-2-ylmethyl)acetamide (CID 22575373) is 2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(furan-2-ylmethyl)acetamide is Cc1nn(CC(=O)NCc2ccco2)c(=O)c2c(-n3cccc3)n(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is YMQJWKIVBTWCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O3/c1-15-21-20(23(32)29(26-15)14-19(31)25-13-18-5-4-12-33-18)22(28-10-2-3-11-28)30(27-21)17-8-6-16(24)7-9-17/h2-12H,13-14H2,1H3,(H,25,31).
What are the key properties of 2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(furan-2-ylmethyl)acetamide?
2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 462.90 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 22575373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).