5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide

C21H24N6O3 — CID 47043704

IUPAC5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)c2cnn(-c3ccc(=O)[nH]n3)c2C)c1
InChIInChI=1S/C21H24N6O3/c1-4-13(2)20(29)24-16-7-5-6-15(10-16)11-22-21(30)17-12-23-27(14(17)3)18-8-9-19(28)26-25-18/h5-10,12-13H,4,11H2,1-3H3,(H,22,30)(H,24,29)(H,26,28)
InChIKeyNUXYZTJLVCWSGU-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.18
Rot. Bonds7

About 5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide

5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide (PubChem CID 47043704) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
PubChem CID47043704
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)c2cnn(-c3ccc(=O)[nH]n3)c2C)c1
InChIInChI=1S/C21H24N6O3/c1-4-13(2)20(29)24-16-7-5-6-15(10-16)11-22-21(30)17-12-23-27(14(17)3)18-8-9-19(28)26-25-18/h5-10,12-13H,4,11H2,1-3H3,(H,22,30)(H,24,29)(H,26,28)
InChIKeyNUXYZTJLVCWSGU-UHFFFAOYSA-N
XLogP2.18
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide with MolForge

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Related Compounds

5-methyl-1-(6-oxo-1H-pyridazin-3-yl)-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrazole-4-carboxamide
CID 146088618
1,5-dimethyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 34595492
methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate
CID 138046051
5-methyl-N-[4-methyl-3-(propan-2-ylcarbamoyl)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 146087347
5-methyl-1-(6-oxo-1H-pyridazin-3-yl)-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-4-carboxamide
CID 146085815
N-[(5-chloro-2-methoxyphenyl)methyl]-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 47042782
2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide
CID 55749295
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide;hydrochloride
CID 119525632
N-[2-(3-chlorophenyl)-2-methylpropyl]-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 52790950
N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55749353
6-[[3-(2-methylbutanoylamino)phenyl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 119181695
N-benzhydryl-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 39677202

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide (CID 47043704) is 5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide is CCC(C)C(=O)Nc1cccc(CNC(=O)c2cnn(-c3ccc(=O)[nH]n3)c2C)c1.
What is the InChIKey of 5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide?
The InChIKey is NUXYZTJLVCWSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-4-13(2)20(29)24-16-7-5-6-15(10-16)11-22-21(30)17-12-23-27(14(17)3)18-8-9-19(28)26-25-18/h5-10,12-13H,4,11H2,1-3H3,(H,22,30)(H,24,29)(H,26,28).
What are the key properties of 5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide?
5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 47043704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).