N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline

C19H20N4O4S — CID 133416873

IUPACN-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C19H20N4O4S/c1-14(16-11-20-22(13-16)12-15-6-4-3-5-7-15)21-17-8-9-18(23(24)25)19(10-17)28(2,26)27/h3-11,13-14,21H,12H2,1-2H3
InChIKeyQJZDREBWXVRGQC-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.42
Rot. Bonds7

About N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline

N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline (PubChem CID 133416873) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline
PubChem CID133416873
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C19H20N4O4S/c1-14(16-11-20-22(13-16)12-15-6-4-3-5-7-15)21-17-8-9-18(23(24)25)19(10-17)28(2,26)27/h3-11,13-14,21H,12H2,1-2H3
InChIKeyQJZDREBWXVRGQC-UHFFFAOYSA-N
XLogP3.42
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.42
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-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133401899
4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol
CID 133412343
1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol
CID 139343471
1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 24504847
N-[1-(1-benzylpyrazol-4-yl)ethyl]-6-methylpyrimidin-4-amine
CID 133416847
N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline
CID 133401588
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide
CID 22203669
3-iodo-4-nitro-N-(1-phenylethyl)aniline
CID 106493116
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 62732140
N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133400838
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline (CID 133416873) is N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline is CC(Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline?
The InChIKey is QJZDREBWXVRGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-14(16-11-20-22(13-16)12-15-6-4-3-5-7-15)21-17-8-9-18(23(24)25)19(10-17)28(2,26)27/h3-11,13-14,21H,12H2,1-2H3.
What are the key properties of N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline?
N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline has a molecular weight of 400.46 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133416873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).