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

C26H24N6O2 — CID 92875078

IUPAC(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)n2nc(C)c3nn(-c4ccccc4)c(-n4cccc4)c3c2=O)cc1
InChIInChI=1S/C26H24N6O2/c1-17-11-13-20(14-12-17)27-24(33)19(3)31-26(34)22-23(18(2)28-31)29-32(21-9-5-4-6-10-21)25(22)30-15-7-8-16-30/h4-16,19H,1-3H3,(H,27,33)/t19-/m0/s1
InChIKeyKHUBJMGPGVFIGB-IBGZPJMESA-N
MW452.52 g/mol
LogP4.19
Rot. Bonds5

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

(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide (PubChem CID 92875078) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide
PubChem CID92875078
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)n2nc(C)c3nn(-c4ccccc4)c(-n4cccc4)c3c2=O)cc1
InChIInChI=1S/C26H24N6O2/c1-17-11-13-20(14-12-17)27-24(33)19(3)31-26(34)22-23(18(2)28-31)29-32(21-9-5-4-6-10-21)25(22)30-15-7-8-16-30/h4-16,19H,1-3H3,(H,27,33)/t19-/m0/s1
InChIKeyKHUBJMGPGVFIGB-IBGZPJMESA-N
XLogP4.19
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
N-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 46350215
2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-propan-2-ylpropanamide
CID 50798889
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanoic acid
CID 92867524
2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
CID 46350209
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
CID 92875034
N-[(2-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 46350196
(2R)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 92892624
(2R)-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 92875083
2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 46350228
5-[1-(azepan-1-yl)-1-oxopropan-2-yl]-7-methyl-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one
CID 46350184
(2R)-N-butyl-N-methyl-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 92874990

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide?
The IUPAC name of (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide (CID 92875078) is (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)[C@H](C)n2nc(C)c3nn(-c4ccccc4)c(-n4cccc4)c3c2=O)cc1.
What is the InChIKey of (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide?
The InChIKey is KHUBJMGPGVFIGB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24N6O2/c1-17-11-13-20(14-12-17)27-24(33)19(3)31-26(34)22-23(18(2)28-31)29-32(21-9-5-4-6-10-21)25(22)30-15-7-8-16-30/h4-16,19H,1-3H3,(H,27,33)/t19-/m0/s1.
What are the key properties of (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide?
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide has a molecular weight of 452.52 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 92875078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).