N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C18H18ClN7O5S — CID 19557758

IUPACN-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN7O5S/c1-11-18(26(28)29)12(2)25(23-11)10-9-17(27)20-13-3-5-14(6-4-13)32(30,31)24-16-8-7-15(19)21-22-16/h3-8H,9-10H2,1-2H3,(H,20,27)(H,22,24)
InChIKeyMKEHRWNJKOBUCP-UHFFFAOYSA-N
MW479.91 g/mol
LogP2.68
Rot. Bonds8

About N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19557758) has the molecular formula C18H18ClN7O5S and a molecular weight of 479.91 g/mol. Its IUPAC name is N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19557758
Molecular FormulaC18H18ClN7O5S
Molecular Weight479.91 g/mol
Exact Mass479.08
IUPAC NameN-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN7O5S/c1-11-18(26(28)29)12(2)25(23-11)10-9-17(27)20-13-3-5-14(6-4-13)32(30,31)24-16-8-7-15(19)21-22-16/h3-8H,9-10H2,1-2H3,(H,20,27)(H,22,24)
InChIKeyMKEHRWNJKOBUCP-UHFFFAOYSA-N
XLogP2.68
TPSA162.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.91
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263895
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 19557798
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525778
N-(6-amino-3-pyridinyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119516558
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide
CID 4988275
N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557685
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557865
N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 167904761
3-(5-methyl-4-nitropyrazol-1-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 19568038
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19337215
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 19557792
4-chloro-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-1-ethylpyrazole-5-carboxamide
CID 19477223

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 19557758) is N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is MKEHRWNJKOBUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O5S/c1-11-18(26(28)29)12(2)25(23-11)10-9-17(27)20-13-3-5-14(6-4-13)32(30,31)24-16-8-7-15(19)21-22-16/h3-8H,9-10H2,1-2H3,(H,20,27)(H,22,24).
What are the key properties of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 479.91 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19557758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).