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

C21H19ClN6O2 — CID 46350251

IUPAC2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-cyclopropylacetamide
SMILESCc1nn(CC(=O)NC2CC2)c(=O)c2c(-n3cccc3)n(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C21H19ClN6O2/c1-13-19-18(21(30)27(24-13)12-17(29)23-15-6-7-15)20(26-10-2-3-11-26)28(25-19)16-8-4-14(22)5-9-16/h2-5,8-11,15H,6-7,12H2,1H3,(H,23,29)
InChIKeyYRSFEHWFEIJYEX-UHFFFAOYSA-N
MW422.88 g/mol
LogP2.61
Rot. Bonds5

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

2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-cyclopropylacetamide (PubChem CID 46350251) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 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-cyclopropylacetamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-cyclopropylacetamide
PubChem CID46350251
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-cyclopropylacetamide
SMILESCc1nn(CC(=O)NC2CC2)c(=O)c2c(-n3cccc3)n(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C21H19ClN6O2/c1-13-19-18(21(30)27(24-13)12-17(29)23-15-6-7-15)20(26-10-2-3-11-26)28(25-19)16-8-4-14(22)5-9-16/h2-5,8-11,15H,6-7,12H2,1H3,(H,23,29)
InChIKeyYRSFEHWFEIJYEX-UHFFFAOYSA-N
XLogP2.61
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 22575381
2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid
CID 53213836
N-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide
CID 46350271
2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one
CID 46350291
N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 46350170
N-(5-chloro-2-methylphenyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784341
N-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784322
2-[2-(3-fluorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 46350323
4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide
CID 92889540
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 95074940
4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 50784367
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-cyclopentylacetamide
CID 7476025

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-cyclopropylacetamide?
The IUPAC name of 2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-cyclopropylacetamide (CID 46350251) is 2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-cyclopropylacetamide.
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-cyclopropylacetamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-cyclopropylacetamide is Cc1nn(CC(=O)NC2CC2)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-cyclopropylacetamide?
The InChIKey is YRSFEHWFEIJYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-13-19-18(21(30)27(24-13)12-17(29)23-15-6-7-15)20(26-10-2-3-11-26)28(25-19)16-8-4-14(22)5-9-16/h2-5,8-11,15H,6-7,12H2,1H3,(H,23,29).
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-cyclopropylacetamide?
2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-cyclopropylacetamide has a molecular weight of 422.88 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-cyclopropylacetamide is sourced from PubChem (CID 46350251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).