methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate

C19H19N5O4S — CID 138046051

IUPACmethyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc(NC(=O)c2cnn(-c3ccc(=O)[nH]n3)c2C)c1
InChIInChI=1S/C19H19N5O4S/c1-12-15(9-20-24(12)16-6-7-17(25)23-22-16)19(27)21-14-5-3-4-13(8-14)10-29-11-18(26)28-2/h3-9H,10-11H2,1-2H3,(H,21,27)(H,23,25)
InChIKeyRWDSSPXXNIXYMD-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.92
Rot. Bonds7

About methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate

methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate (PubChem CID 138046051) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate
PubChem CID138046051
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Namemethyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc(NC(=O)c2cnn(-c3ccc(=O)[nH]n3)c2C)c1
InChIInChI=1S/C19H19N5O4S/c1-12-15(9-20-24(12)16-6-7-17(25)23-22-16)19(27)21-14-5-3-4-13(8-14)10-29-11-18(26)28-2/h3-9H,10-11H2,1-2H3,(H,21,27)(H,23,25)
InChIKeyRWDSSPXXNIXYMD-UHFFFAOYSA-N
XLogP1.92
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate with MolForge

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Related Compounds

5-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 47043704
5-methyl-1-(6-oxo-1H-pyridazin-3-yl)-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-4-carboxamide
CID 146085815
5-methyl-1-(6-oxo-1H-pyridazin-3-yl)-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrazole-4-carboxamide
CID 146088618
5-methyl-N-[4-methyl-3-(propan-2-ylcarbamoyl)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 146087347
N-[2-(methoxymethyl)phenyl]-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 47036083
N-[4-(2-methoxyphenoxy)phenyl]-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 24675685
N-(9H-fluoren-2-yl)-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 39126414
N-[3-(dimethylcarbamoylamino)-2-methylphenyl]-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 167868860
N-[3-(dimethylcarbamoylamino)-4-methylphenyl]-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 146090293
N-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 35558049
N-(5-fluoro-2-methylphenyl)-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 86919857
N-(2,4-dichlorophenyl)-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 24671988

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate (CID 138046051) is methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate is COC(=O)CSCc1cccc(NC(=O)c2cnn(-c3ccc(=O)[nH]n3)c2C)c1.
What is the InChIKey of methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate?
The InChIKey is RWDSSPXXNIXYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-12-15(9-20-24(12)16-6-7-17(25)23-22-16)19(27)21-14-5-3-4-13(8-14)10-29-11-18(26)28-2/h3-9H,10-11H2,1-2H3,(H,21,27)(H,23,25).
What are the key properties of methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate?
methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate has a molecular weight of 413.46 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 138046051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).