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

C27H25ClN6O2 — CID 50784322

IUPACN-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
SMILESCc1nn(CCCC(=O)NCc2ccccc2Cl)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12
InChIInChI=1S/C27H25ClN6O2/c1-19-25-24(26(32-15-7-8-16-32)34(31-25)21-11-3-2-4-12-21)27(36)33(30-19)17-9-14-23(35)29-18-20-10-5-6-13-22(20)28/h2-8,10-13,15-16H,9,14,17-18H2,1H3,(H,29,35)
InChIKeyFKHLOJHVBDNBHV-UHFFFAOYSA-N
MW500.99 g/mol
LogP4.43
Rot. Bonds8

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

N-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide (PubChem CID 50784322) has the molecular formula C27H25ClN6O2 and a molecular weight of 500.99 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
PubChem CID50784322
Molecular FormulaC27H25ClN6O2
Molecular Weight500.99 g/mol
Exact Mass500.17
IUPAC NameN-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
SMILESCc1nn(CCCC(=O)NCc2ccccc2Cl)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12
InChIInChI=1S/C27H25ClN6O2/c1-19-25-24(26(32-15-7-8-16-32)34(31-25)21-11-3-2-4-12-21)27(36)33(30-19)17-9-14-23(35)29-18-20-10-5-6-13-22(20)28/h2-8,10-13,15-16H,9,14,17-18H2,1H3,(H,29,35)
InChIKeyFKHLOJHVBDNBHV-UHFFFAOYSA-N
XLogP4.43
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784355
4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 46328024
N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784354
N-[(2-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 46350196
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
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
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
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
N-[(2,5-dimethoxyphenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 50798836
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-[2-(2-chlorophenyl)ethyl]-3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 24789957
ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate
CID 50784302

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide (CID 50784322) is N-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide is Cc1nn(CCCC(=O)NCc2ccccc2Cl)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The InChIKey is FKHLOJHVBDNBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O2/c1-19-25-24(26(32-15-7-8-16-32)34(31-25)21-11-3-2-4-12-21)27(36)33(30-19)17-9-14-23(35)29-18-20-10-5-6-13-22(20)28/h2-8,10-13,15-16H,9,14,17-18H2,1H3,(H,29,35).
What are the key properties of N-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
N-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide has a molecular weight of 500.99 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide is sourced from PubChem (CID 50784322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).