N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide

C17H25N5O4S — CID 119108160

IUPACN-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide
SMILESCCN(CCCNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O
InChIInChI=1S/C17H25N5O4S/c1-4-21(27(3,25)26)11-5-10-18-12-15-13-20(2)19-17(15)14-6-8-16(9-7-14)22(23)24/h6-9,13,18H,4-5,10-12H2,1-3H3
InChIKeyRBFOWQNJVYXKEQ-UHFFFAOYSA-N
MW395.49 g/mol
LogP1.76
Rot. Bonds10

About N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide

N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide (PubChem CID 119108160) has the molecular formula C17H25N5O4S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide
PubChem CID119108160
Molecular FormulaC17H25N5O4S
Molecular Weight395.49 g/mol
Exact Mass395.16
IUPAC NameN-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide
SMILESCCN(CCCNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O
InChIInChI=1S/C17H25N5O4S/c1-4-21(27(3,25)26)11-5-10-18-12-15-13-20(2)19-17(15)14-6-8-16(9-7-14)22(23)24/h6-9,13,18H,4-5,10-12H2,1-3H3
InChIKeyRBFOWQNJVYXKEQ-UHFFFAOYSA-N
XLogP1.76
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
CID 119112489
3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 119108015
4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine
CID 119107897
N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide
CID 61014886
4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol
CID 111336622
3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 119107855
N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine
CID 119108095
N-ethyl-N-[3-[(4-methylphenyl)methylamino]propyl]methanesulfonamide
CID 54903483
N-ethyl-N-[3-[(2-methylphenyl)methylamino]propyl]methanesulfonamide
CID 54903438
N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79485212
2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine
CID 119108309
N-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79484462

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide (CID 119108160) is N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide is CCN(CCCNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide?
The InChIKey is RBFOWQNJVYXKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4S/c1-4-21(27(3,25)26)11-5-10-18-12-15-13-20(2)19-17(15)14-6-8-16(9-7-14)22(23)24/h6-9,13,18H,4-5,10-12H2,1-3H3.
What are the key properties of N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide?
N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide has a molecular weight of 395.49 g/mol, XLogP of 1.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 119108160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).