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

C27H25ClN6O2 — CID 50784341

IUPACN-(5-chloro-2-methylphenyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
SMILESCc1ccc(Cl)cc1NC(=O)CCCn1nc(C)c2nn(-c3ccccc3)c(-n3cccc3)c2c1=O
InChIInChI=1S/C27H25ClN6O2/c1-18-12-13-20(28)17-22(18)29-23(35)11-8-16-33-27(36)24-25(19(2)30-33)31-34(21-9-4-3-5-10-21)26(24)32-14-6-7-15-32/h3-7,9-10,12-15,17H,8,11,16H2,1-2H3,(H,29,35)
InChIKeyOZDHLHKASSCKGZ-UHFFFAOYSA-N
MW500.99 g/mol
LogP5.06
Rot. Bonds7

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

N-(5-chloro-2-methylphenyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide (PubChem CID 50784341) has the molecular formula C27H25ClN6O2 and a molecular weight of 500.99 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
PubChem CID50784341
Molecular FormulaC27H25ClN6O2
Molecular Weight500.99 g/mol
Exact Mass500.17
IUPAC NameN-(5-chloro-2-methylphenyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
SMILESCc1ccc(Cl)cc1NC(=O)CCCn1nc(C)c2nn(-c3ccccc3)c(-n3cccc3)c2c1=O
InChIInChI=1S/C27H25ClN6O2/c1-18-12-13-20(28)17-22(18)29-23(35)11-8-16-33-27(36)24-25(19(2)30-33)31-34(21-9-4-3-5-10-21)26(24)32-14-6-7-15-32/h3-7,9-10,12-15,17H,8,11,16H2,1-2H3,(H,29,35)
InChIKeyOZDHLHKASSCKGZ-UHFFFAOYSA-N
XLogP5.06
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784322
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
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
4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3,4-dimethylphenyl)butanamide
CID 20919794
2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-cyclopropylacetamide
CID 46350251
(2S)-N-(3-chloro-4-methylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 92875042
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
N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 46350170
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
N-(5-chloro-2-methylphenyl)-3-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882256
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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The IUPAC name of 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) is N-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide is Cc1ccc(Cl)cc1NC(=O)CCCn1nc(C)c2nn(-c3ccccc3)c(-n3cccc3)c2c1=O.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The InChIKey is OZDHLHKASSCKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O2/c1-18-12-13-20(28)17-22(18)29-23(35)11-8-16-33-27(36)24-25(19(2)30-33)31-34(21-9-4-3-5-10-21)26(24)32-14-6-7-15-32/h3-7,9-10,12-15,17H,8,11,16H2,1-2H3,(H,29,35).
What are the key properties of N-(5-chloro-2-methylphenyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
N-(5-chloro-2-methylphenyl)-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 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide is sourced from PubChem (CID 50784341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).