3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide

C18H23N5O6S — CID 19557798

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCc1nn(CCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O6S/c1-13-18(23(25)26)14(2)22(20-13)8-7-17(24)19-15-3-5-16(6-4-15)30(27,28)21-9-11-29-12-10-21/h3-6H,7-12H2,1-2H3,(H,19,24)
InChIKeyPXCFZARJHDXZMR-UHFFFAOYSA-N
MW437.48 g/mol
LogP1.46
Rot. Bonds7

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 19557798) has the molecular formula C18H23N5O6S and a molecular weight of 437.48 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID19557798
Molecular FormulaC18H23N5O6S
Molecular Weight437.48 g/mol
Exact Mass437.14
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCc1nn(CCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O6S/c1-13-18(23(25)26)14(2)22(20-13)8-7-17(24)19-15-3-5-16(6-4-15)30(27,28)21-9-11-29-12-10-21/h3-6H,7-12H2,1-2H3,(H,19,24)
InChIKeyPXCFZARJHDXZMR-UHFFFAOYSA-N
XLogP1.46
TPSA136.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 19515729
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 19525215
N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 832695
N,N'-bis(4-morpholin-4-ylsulfonylphenyl)decanediamide
CID 17080112
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557758
N-(6-amino-3-pyridinyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119516558
N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 832676
N-(4-morpholin-4-ylsulfonylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521582
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-morpholin-4-ylpropan-2-yl)propanamide
CID 19575831
3-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 19061853
N-(3-bromophenyl)-3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)propanamide
CID 46345192
N-[3-(4-morpholin-4-ylsulfonylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 24981162

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide (CID 19557798) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide is Cc1nn(CCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The InChIKey is PXCFZARJHDXZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O6S/c1-13-18(23(25)26)14(2)22(20-13)8-7-17(24)19-15-3-5-16(6-4-15)30(27,28)21-9-11-29-12-10-21/h3-6H,7-12H2,1-2H3,(H,19,24).
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 437.48 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 19557798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).