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

C24H28N6O2 — CID 92874990

IUPAC(2R)-N-butyl-N-methyl-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
SMILESCCCCN(C)C(=O)[C@@H](C)n1nc(C)c2nn(-c3ccccc3)c(-n3cccc3)c2c1=O
InChIInChI=1S/C24H28N6O2/c1-5-6-14-27(4)23(31)18(3)29-24(32)20-21(17(2)25-29)26-30(19-12-8-7-9-13-19)22(20)28-15-10-11-16-28/h7-13,15-16,18H,5-6,14H2,1-4H3/t18-/m1/s1
InChIKeyOLGJWXNHHPLXTA-GOSISDBHSA-N
MW432.53 g/mol
LogP3.50
Rot. Bonds7

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

(2R)-N-butyl-N-methyl-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide (PubChem CID 92874990) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (2R)-N-butyl-N-methyl-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-butyl-N-methyl-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
PubChem CID92874990
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name(2R)-N-butyl-N-methyl-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
SMILESCCCCN(C)C(=O)[C@@H](C)n1nc(C)c2nn(-c3ccccc3)c(-n3cccc3)c2c1=O
InChIInChI=1S/C24H28N6O2/c1-5-6-14-27(4)23(31)18(3)29-24(32)20-21(17(2)25-29)26-30(19-12-8-7-9-13-19)22(20)28-15-10-11-16-28/h7-13,15-16,18H,5-6,14H2,1-4H3/t18-/m1/s1
InChIKeyOLGJWXNHHPLXTA-GOSISDBHSA-N
XLogP3.50
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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-propan-2-ylpropanamide
CID 50798889
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
CID 92875034
2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
CID 46350209
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
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide
CID 92875078
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
N-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 46350215
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-N-methyl-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide?
The IUPAC name of (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) is (2R)-N-butyl-N-methyl-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide.
What is the SMILES notation for (2R)-N-butyl-N-methyl-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide?
The canonical SMILES for (2R)-N-butyl-N-methyl-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide is CCCCN(C)C(=O)[C@@H](C)n1nc(C)c2nn(-c3ccccc3)c(-n3cccc3)c2c1=O.
What is the InChIKey of (2R)-N-butyl-N-methyl-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide?
The InChIKey is OLGJWXNHHPLXTA-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-5-6-14-27(4)23(31)18(3)29-24(32)20-21(17(2)25-29)26-30(19-12-8-7-9-13-19)22(20)28-15-10-11-16-28/h7-13,15-16,18H,5-6,14H2,1-4H3/t18-/m1/s1.
What are the key properties of (2R)-N-butyl-N-methyl-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide?
(2R)-N-butyl-N-methyl-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide has a molecular weight of 432.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-N-methyl-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide is sourced from PubChem (CID 92874990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).