N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide

C18H17ClN6O3 — CID 167517948

IUPACN-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cnn(C)c2)c1=O)C(N)=O
InChIInChI=1S/C18H17ClN6O3/c1-10(16(20)26)22-17(27)14-7-15(11-3-5-12(19)6-4-11)23-25(18(14)28)13-8-21-24(2)9-13/h3-10H,1-2H3,(H2,20,26)(H,22,27)
InChIKeyKJPJKHASFOFJTR-UHFFFAOYSA-N
MW400.83 g/mol
LogP0.89
Rot. Bonds5

About N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide

N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide (PubChem CID 167517948) has the molecular formula C18H17ClN6O3 and a molecular weight of 400.83 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
PubChem CID167517948
Molecular FormulaC18H17ClN6O3
Molecular Weight400.83 g/mol
Exact Mass400.11
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cnn(C)c2)c1=O)C(N)=O
InChIInChI=1S/C18H17ClN6O3/c1-10(16(20)26)22-17(27)14-7-15(11-3-5-12(19)6-4-11)23-25(18(14)28)13-8-21-24(2)9-13/h3-10H,1-2H3,(H2,20,26)(H,22,27)
InChIKeyKJPJKHASFOFJTR-UHFFFAOYSA-N
XLogP0.89
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-3-oxopyridazine-4-carboxamide
CID 175278146
6-(4-chlorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 135304175
N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 164896875
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 142411203
6-(4-chlorophenyl)-N-[(1S)-2-hydroxycyclopentyl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 147983067
6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide;oxane
CID 142411209
6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 155351363
6-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)propyl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 164896836
6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 164896816
[2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate
CID 175278092
N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-(4-propan-2-ylphenyl)pyridazine-4-carboxamide
CID 167517966
N-[1-acetyl-4-(hydroxymethyl)piperidin-4-yl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 164896802

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide (CID 167517948) is N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide is CC(NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cnn(C)c2)c1=O)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The InChIKey is KJPJKHASFOFJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O3/c1-10(16(20)26)22-17(27)14-7-15(11-3-5-12(19)6-4-11)23-25(18(14)28)13-8-21-24(2)9-13/h3-10H,1-2H3,(H2,20,26)(H,22,27).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide has a molecular weight of 400.83 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 167517948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).