N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide

C19H15F3N4O5S — CID 10389876

IUPACN-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)C[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H15F3N4O5S/c1-12-2-4-13(5-3-12)16-10-17(19(20,21)22)23-26(16)14-6-8-15(9-7-14)32(30,31)24-18(27)11-25(28)29/h2-10H,11H2,1H3,(H,24,27)
InChIKeyULKDCNWLVQFDJP-UHFFFAOYSA-N
MW468.41 g/mol
LogP2.95
Rot. Bonds6

About N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide

N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide (PubChem CID 10389876) has the molecular formula C19H15F3N4O5S and a molecular weight of 468.41 g/mol. Its IUPAC name is N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide.

Molecular Properties

Compound NameN-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide
PubChem CID10389876
Molecular FormulaC19H15F3N4O5S
Molecular Weight468.41 g/mol
Exact Mass468.07
IUPAC NameN-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)C[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H15F3N4O5S/c1-12-2-4-13(5-3-12)16-10-17(19(20,21)22)23-26(16)14-6-8-15(9-7-14)32(30,31)24-18(27)11-25(28)29/h2-10H,11H2,1H3,(H,24,27)
InChIKeyULKDCNWLVQFDJP-UHFFFAOYSA-N
XLogP2.95
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
CID 10094605
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylacetamide
CID 10364984
[4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 86603874
sodium;hydride;[4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]phenyl]methyl nitrate
CID 173240578
4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58612402
[3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58612406
2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid
CID 71572310
2-[[(E)-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobut-2-enoyl]amino]ethanesulfonic acid
CID 71572309
ethyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]propanoate
CID 166668002
(2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid
CID 24754915
N,N-dimethyl-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]acetamide;N-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;methane
CID 158644090
3-hydroxy-3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]-5-oxo-5-(2-sulfoethylamino)pentanoic acid
CID 71572413

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide?
The IUPAC name of N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide (CID 10389876) is N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide.
What is the SMILES notation for N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide?
The canonical SMILES for N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)C[N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide?
The InChIKey is ULKDCNWLVQFDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O5S/c1-12-2-4-13(5-3-12)16-10-17(19(20,21)22)23-26(16)14-6-8-15(9-7-14)32(30,31)24-18(27)11-25(28)29/h2-10H,11H2,1H3,(H,24,27).
What are the key properties of N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide?
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide has a molecular weight of 468.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide is sourced from PubChem (CID 10389876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).