N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline

C18H15F3N4O4S — CID 133449244

IUPACN-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
SMILESCn1cc(CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c(-c2ccccc2)n1
InChIInChI=1S/C18H15F3N4O4S/c1-24-11-13(17(23-24)12-5-3-2-4-6-12)10-22-15-8-7-14(9-16(15)25(26)27)30(28,29)18(19,20)21/h2-9,11,22H,10H2,1H3
InChIKeyYNKLXCQRLKQLOT-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.90
Rot. Bonds6

About N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline

N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline (PubChem CID 133449244) has the molecular formula C18H15F3N4O4S and a molecular weight of 440.40 g/mol. Its IUPAC name is N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
PubChem CID133449244
Molecular FormulaC18H15F3N4O4S
Molecular Weight440.40 g/mol
Exact Mass440.08
IUPAC NameN-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
SMILESCn1cc(CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c(-c2ccccc2)n1
InChIInChI=1S/C18H15F3N4O4S/c1-24-11-13(17(23-24)12-5-3-2-4-6-12)10-22-15-8-7-14(9-16(15)25(26)27)30(28,29)18(19,20)21/h2-9,11,22H,10H2,1H3
InChIKeyYNKLXCQRLKQLOT-UHFFFAOYSA-N
XLogP3.90
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.90
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-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133449209
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133449248
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
CID 133449174
2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133464035
methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate
CID 133464015
4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline
CID 60605155
N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 60605140
[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133449049
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide
CID 133449076
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 133449070
3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449211
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133423043

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline (CID 133449244) is N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline is Cn1cc(CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c(-c2ccccc2)n1.
What is the InChIKey of N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is YNKLXCQRLKQLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O4S/c1-24-11-13(17(23-24)12-5-3-2-4-6-12)10-22-15-8-7-14(9-16(15)25(26)27)30(28,29)18(19,20)21/h2-9,11,22H,10H2,1H3.
What are the key properties of N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline?
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 440.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 133449244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).