4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(4-pyridazin-3-ylphenyl)butanamide

C21H22N6O2 — CID 118165405

IUPAC4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(4-pyridazin-3-ylphenyl)butanamide
SMILESCc1cc2n(n1)CCCN2C(=O)CCC(=O)Nc1ccc(-c2cccnn2)cc1
InChIInChI=1S/C21H22N6O2/c1-15-14-20-26(12-3-13-27(20)25-15)21(29)10-9-19(28)23-17-7-5-16(6-8-17)18-4-2-11-22-24-18/h2,4-8,11,14H,3,9-10,12-13H2,1H3,(H,23,28)
InChIKeyTUQBYGAPBYBEQF-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.80
Rot. Bonds5

About 4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(4-pyridazin-3-ylphenyl)butanamide

4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(4-pyridazin-3-ylphenyl)butanamide (PubChem CID 118165405) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(4-pyridazin-3-ylphenyl)butanamide.

Molecular Properties

Compound Name4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(4-pyridazin-3-ylphenyl)butanamide
PubChem CID118165405
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(4-pyridazin-3-ylphenyl)butanamide
SMILESCc1cc2n(n1)CCCN2C(=O)CCC(=O)Nc1ccc(-c2cccnn2)cc1
InChIInChI=1S/C21H22N6O2/c1-15-14-20-26(12-3-13-27(20)25-15)21(29)10-9-19(28)23-17-7-5-16(6-8-17)18-4-2-11-22-24-18/h2,4-8,11,14H,3,9-10,12-13H2,1H3,(H,23,28)
InChIKeyTUQBYGAPBYBEQF-UHFFFAOYSA-N
XLogP2.80
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3-fluorophenyl)phenyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide
CID 118165508
N-[4-(2-methoxyphenyl)phenyl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide
CID 118165762
N-[6-(4-chlorophenyl)pyridazin-3-yl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide
CID 118165416
N-(4-cyclohexylphenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide
CID 118165652
4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-N-[4-(3-morpholin-4-ylphenyl)phenyl]-4-oxobutanamide
CID 118165493
N-(2-fluorophenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide
CID 46282383
4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]-4-oxobutanamide
CID 118184676
4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide
CID 46282397
1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-piperidin-1-ylbutane-1,4-dione
CID 20929185
5-(2-ethylphenyl)-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione
CID 161423168
4-(2,6-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(6-pyridin-3-ylpyridazin-3-yl)butanamide
CID 118184684
4-(6-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)-4-oxobutanoic acid
CID 118165449

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(4-pyridazin-3-ylphenyl)butanamide?
The IUPAC name of 4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(4-pyridazin-3-ylphenyl)butanamide (CID 118165405) is 4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(4-pyridazin-3-ylphenyl)butanamide.
What is the SMILES notation for 4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(4-pyridazin-3-ylphenyl)butanamide?
The canonical SMILES for 4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(4-pyridazin-3-ylphenyl)butanamide is Cc1cc2n(n1)CCCN2C(=O)CCC(=O)Nc1ccc(-c2cccnn2)cc1.
What is the InChIKey of 4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(4-pyridazin-3-ylphenyl)butanamide?
The InChIKey is TUQBYGAPBYBEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-15-14-20-26(12-3-13-27(20)25-15)21(29)10-9-19(28)23-17-7-5-16(6-8-17)18-4-2-11-22-24-18/h2,4-8,11,14H,3,9-10,12-13H2,1H3,(H,23,28).
What are the key properties of 4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(4-pyridazin-3-ylphenyl)butanamide?
4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(4-pyridazin-3-ylphenyl)butanamide has a molecular weight of 390.45 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxo-N-(4-pyridazin-3-ylphenyl)butanamide is sourced from PubChem (CID 118165405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).