3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline

C13H13F3N4O4S — CID 133414537

IUPAC3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline
SMILESCn1cc(CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])c(C(F)(F)F)n1
InChIInChI=1S/C13H13F3N4O4S/c1-19-7-8(12(18-19)13(14,15)16)6-17-9-4-3-5-10(25(2,23)24)11(9)20(21)22/h3-5,7,17H,6H2,1-2H3
InChIKeyZMGOJWUYIFDIJI-UHFFFAOYSA-N
MW378.33 g/mol
LogP2.36
Rot. Bonds5

About 3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline

3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline (PubChem CID 133414537) has the molecular formula C13H13F3N4O4S and a molecular weight of 378.33 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline
PubChem CID133414537
Molecular FormulaC13H13F3N4O4S
Molecular Weight378.33 g/mol
Exact Mass378.06
IUPAC Name3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline
SMILESCn1cc(CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])c(C(F)(F)F)n1
InChIInChI=1S/C13H13F3N4O4S/c1-19-7-8(12(18-19)13(14,15)16)6-17-9-4-3-5-10(25(2,23)24)11(9)20(21)22/h3-5,7,17H,6H2,1-2H3
InChIKeyZMGOJWUYIFDIJI-UHFFFAOYSA-N
XLogP2.36
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 52.36
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-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133414488
4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one
CID 133414163
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine
CID 122167934
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393497
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
CID 82878658
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393496

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline?
The IUPAC name of 3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline (CID 133414537) is 3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline.
What is the SMILES notation for 3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline?
The canonical SMILES for 3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline is Cn1cc(CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])c(C(F)(F)F)n1.
What is the InChIKey of 3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline?
The InChIKey is ZMGOJWUYIFDIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O4S/c1-19-7-8(12(18-19)13(14,15)16)6-17-9-4-3-5-10(25(2,23)24)11(9)20(21)22/h3-5,7,17H,6H2,1-2H3.
What are the key properties of 3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline?
3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline has a molecular weight of 378.33 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline is sourced from PubChem (CID 133414537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).