N-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

C18H22N4O2 — CID 97097856

IUPACN-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCCC[C@@H](C#N)NC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1
InChIInChI=1S/C18H22N4O2/c1-4-5-14(11-19)20-18(24)15-8-9-17(23)22(21-15)16-10-12(2)6-7-13(16)3/h6-7,10,14H,4-5,8-9H2,1-3H3,(H,20,24)/t14-/m0/s1
InChIKeyYLEYAGJDOAGMIG-AWEZNQCLSA-N
MW326.40 g/mol
LogP2.59
Rot. Bonds5

About N-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 97097856) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID97097856
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCCC[C@@H](C#N)NC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1
InChIInChI=1S/C18H22N4O2/c1-4-5-14(11-19)20-18(24)15-8-9-17(23)22(21-15)16-10-12(2)6-7-13(16)3/h6-7,10,14H,4-5,8-9H2,1-3H3,(H,20,24)/t14-/m0/s1
InChIKeyYLEYAGJDOAGMIG-AWEZNQCLSA-N
XLogP2.59
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51072519
1-(2,5-dimethylphenyl)-N-(1-hydroxypropan-2-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 78856979
2-cyano-3-[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazin-3-yl]-3-oxo-N-propylpropanamide
CID 60501082
1-(2,5-dimethylphenyl)-N-[2-(2-methylpropoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60532904
1-(2,5-dimethylphenyl)-6-oxo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-4,5-dihydropyridazine-3-carboxamide
CID 35227922
1-(2,5-dimethylphenyl)-6-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4,5-dihydropyridazine-3-carboxamide
CID 71897374
N-[2-(cyclopropanecarbonylamino)ethyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51153065
1-(2,5-dimethylphenyl)-6-oxo-N-(1-pyridin-3-ylethyl)-4,5-dihydropyridazine-3-carboxamide
CID 51193079
1-(2,5-dimethylphenyl)-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 37363132
1-(2,5-dimethylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30258041
N-[1-(2,4-dimethoxyphenyl)ethyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55579636
2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid
CID 119204697

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 97097856) is N-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is CCC[C@@H](C#N)NC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1.
What is the InChIKey of N-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is YLEYAGJDOAGMIG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-4-5-14(11-19)20-18(24)15-8-9-17(23)22(21-15)16-10-12(2)6-7-13(16)3/h6-7,10,14H,4-5,8-9H2,1-3H3,(H,20,24)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanobutyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 97097856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).