N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide

C14H15F3N4O4S — CID 17022840

IUPACN-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
SMILESCc1cc(C(F)(F)F)nn1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15F3N4O4S/c1-10-9-13(14(15,16)17)19-20(10)8-2-7-18-26(24,25)12-5-3-11(4-6-12)21(22)23/h3-6,9,18H,2,7-8H2,1H3
InChIKeyVVPMKLIYWWYDKE-UHFFFAOYSA-N
MW392.36 g/mol
LogP2.49
Rot. Bonds7

About N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide

N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide (PubChem CID 17022840) has the molecular formula C14H15F3N4O4S and a molecular weight of 392.36 g/mol. Its IUPAC name is N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
PubChem CID17022840
Molecular FormulaC14H15F3N4O4S
Molecular Weight392.36 g/mol
Exact Mass392.08
IUPAC NameN-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
SMILESCc1cc(C(F)(F)F)nn1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15F3N4O4S/c1-10-9-13(14(15,16)17)19-20(10)8-2-7-18-26(24,25)12-5-3-11(4-6-12)21(22)23/h3-6,9,18H,2,7-8H2,1H3
InChIKeyVVPMKLIYWWYDKE-UHFFFAOYSA-N
XLogP2.49
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22207644
4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22207651
N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
CID 22208652
2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22207668
1,3,5-trimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]pyrazole-4-sulfonamide
CID 22207674
N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide
CID 22207264
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide
CID 22207672
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19295675
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328285
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460848
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19283141

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide (CID 17022840) is N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide is Cc1cc(C(F)(F)F)nn1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide?
The InChIKey is VVPMKLIYWWYDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O4S/c1-10-9-13(14(15,16)17)19-20(10)8-2-7-18-26(24,25)12-5-3-11(4-6-12)21(22)23/h3-6,9,18H,2,7-8H2,1H3.
What are the key properties of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide?
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide has a molecular weight of 392.36 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 17022840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).