4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline

C20H19F3N4O4S — CID 42948748

IUPAC4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline
SMILESCc1c(C(C)Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4O4S/c1-12(25-18-8-7-16(32(3,30)31)10-19(18)27(28)29)17-11-24-26(13(17)2)15-6-4-5-14(9-15)20(21,22)23/h4-12,25H,1-3H3
InChIKeyVOWVMUIBEPLGDE-UHFFFAOYSA-N
MW468.46 g/mol
LogP4.68
Rot. Bonds6

About 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline

4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline (PubChem CID 42948748) has the molecular formula C20H19F3N4O4S and a molecular weight of 468.46 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline
PubChem CID42948748
Molecular FormulaC20H19F3N4O4S
Molecular Weight468.46 g/mol
Exact Mass468.11
IUPAC Name4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline
SMILESCc1c(C(C)Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4O4S/c1-12(25-18-8-7-16(32(3,30)31)10-19(18)27(28)29)17-11-24-26(13(17)2)15-6-4-5-14(9-15)20(21,22)23/h4-12,25H,1-3H3
InChIKeyVOWVMUIBEPLGDE-UHFFFAOYSA-N
XLogP4.68
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 54.68
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

4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide
CID 42945222
N-[(1R)-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]thiophene-2-sulfonamide
CID 37307538
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]cyclopropanecarboxamide
CID 42890550
N-[(1R)-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]pyridine-3-carboxamide
CID 30766061
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]pyrazine-2-carboxamide
CID 42945226
N-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide
CID 133312141
4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline
CID 133286596
N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline
CID 96533856
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide
CID 47023026
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide
CID 43057430
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9107653
4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene
CID 7778861

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline?
The IUPAC name of 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline (CID 42948748) is 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline.
What is the SMILES notation for 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline?
The canonical SMILES for 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline is Cc1c(C(C)Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline?
The InChIKey is VOWVMUIBEPLGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4S/c1-12(25-18-8-7-16(32(3,30)31)10-19(18)27(28)29)17-11-24-26(13(17)2)15-6-4-5-14(9-15)20(21,22)23/h4-12,25H,1-3H3.
What are the key properties of 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline?
4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline has a molecular weight of 468.46 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline is sourced from PubChem (CID 42948748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).