4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline

C18H16F2N4O4S — CID 133449209

IUPAC4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
SMILESCn1cc(CNc2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])c(-c2ccccc2)n1
InChIInChI=1S/C18H16F2N4O4S/c1-23-11-13(17(22-23)12-5-3-2-4-6-12)10-21-15-8-7-14(9-16(15)24(25)26)29(27,28)18(19)20/h2-9,11,18,21H,10H2,1H3
InChIKeyCXHVHLOFXOGIJT-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.60
Rot. Bonds7

About 4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline

4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline (PubChem CID 133449209) has the molecular formula C18H16F2N4O4S and a molecular weight of 422.41 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
PubChem CID133449209
Molecular FormulaC18H16F2N4O4S
Molecular Weight422.41 g/mol
Exact Mass422.09
IUPAC Name4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
SMILESCn1cc(CNc2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])c(-c2ccccc2)n1
InChIInChI=1S/C18H16F2N4O4S/c1-23-11-13(17(22-23)12-5-3-2-4-6-12)10-21-15-8-7-14(9-16(15)24(25)26)29(27,28)18(19)20/h2-9,11,18,21H,10H2,1H3
InChIKeyCXHVHLOFXOGIJT-UHFFFAOYSA-N
XLogP3.60
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.60
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-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133449244
4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline
CID 133299297
2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133464035
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
CID 133449174
4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline
CID 60605155
4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
CID 133297569
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133449248
N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 60605140
methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate
CID 133464015
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline
CID 133332676
[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133449049
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133297899

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline (CID 133449209) is 4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline is Cn1cc(CNc2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])c(-c2ccccc2)n1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline?
The InChIKey is CXHVHLOFXOGIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O4S/c1-23-11-13(17(22-23)12-5-3-2-4-6-12)10-21-15-8-7-14(9-16(15)24(25)26)29(27,28)18(19)20/h2-9,11,18,21H,10H2,1H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline?
4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline has a molecular weight of 422.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 133449209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).