N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-(4-methylsulfonylphenyl)-3-oxopyridazine-4-carboxamide

C20H23N5O5S — CID 167517940

IUPACN-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-(4-methylsulfonylphenyl)-3-oxopyridazine-4-carboxamide
SMILESCOC[C@H](C)NC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)nn(-c2cnn(C)c2)c1=O
InChIInChI=1S/C20H23N5O5S/c1-13(12-30-3)22-19(26)17-9-18(14-5-7-16(8-6-14)31(4,28)29)23-25(20(17)27)15-10-21-24(2)11-15/h5-11,13H,12H2,1-4H3,(H,22,26)/t13-/m0/s1
InChIKeyQWBVUMXZZHRWMX-ZDUSSCGKSA-N
MW445.50 g/mol
LogP0.80
Rot. Bonds7

About N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-(4-methylsulfonylphenyl)-3-oxopyridazine-4-carboxamide

N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-(4-methylsulfonylphenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 167517940) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-(4-methylsulfonylphenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-(4-methylsulfonylphenyl)-3-oxopyridazine-4-carboxamide
PubChem CID167517940
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC NameN-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-(4-methylsulfonylphenyl)-3-oxopyridazine-4-carboxamide
SMILESCOC[C@H](C)NC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)nn(-c2cnn(C)c2)c1=O
InChIInChI=1S/C20H23N5O5S/c1-13(12-30-3)22-19(26)17-9-18(14-5-7-16(8-6-14)31(4,28)29)23-25(20(17)27)15-10-21-24(2)11-15/h5-11,13H,12H2,1-4H3,(H,22,26)/t13-/m0/s1
InChIKeyQWBVUMXZZHRWMX-ZDUSSCGKSA-N
XLogP0.80
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-(4-propan-2-ylphenyl)pyridazine-4-carboxamide
CID 167517966
6-(4-tert-butylphenyl)-N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide;6-(4-ethylphenyl)-N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 167517932
6-(2-aminoquinolin-6-yl)-N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 167517953
6-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 167518042
6-[4-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 155337552
N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135304788
6-[6-(4-fluorophenyl)-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 167518069
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 142411203
[2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate
CID 175278092
6-(2-azaspiro[4.5]decan-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 167517970
6-(4-chlorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 135304175
N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 167517948

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-(4-methylsulfonylphenyl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-(4-methylsulfonylphenyl)-3-oxopyridazine-4-carboxamide (CID 167517940) is N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-(4-methylsulfonylphenyl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-(4-methylsulfonylphenyl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-(4-methylsulfonylphenyl)-3-oxopyridazine-4-carboxamide is COC[C@H](C)NC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)nn(-c2cnn(C)c2)c1=O.
What is the InChIKey of N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-(4-methylsulfonylphenyl)-3-oxopyridazine-4-carboxamide?
The InChIKey is QWBVUMXZZHRWMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-13(12-30-3)22-19(26)17-9-18(14-5-7-16(8-6-14)31(4,28)29)23-25(20(17)27)15-10-21-24(2)11-15/h5-11,13H,12H2,1-4H3,(H,22,26)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-(4-methylsulfonylphenyl)-3-oxopyridazine-4-carboxamide?
N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-(4-methylsulfonylphenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-(4-methylsulfonylphenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 167517940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).