4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline

C17H17N3O4S2 — CID 19886132

IUPAC4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline
SMILESCS(=O)(=O)c1ccc(-c2cc(S(C)(=O)=O)nn2-c2ccc(N)cc2)cc1
InChIInChI=1S/C17H17N3O4S2/c1-25(21,22)15-9-3-12(4-10-15)16-11-17(26(2,23)24)19-20(16)14-7-5-13(18)6-8-14/h3-11H,18H2,1-2H3
InChIKeyPHWTUMUHUGFUOT-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.93
Rot. Bonds4

About 4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline

4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline (PubChem CID 19886132) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline
PubChem CID19886132
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline
SMILESCS(=O)(=O)c1ccc(-c2cc(S(C)(=O)=O)nn2-c2ccc(N)cc2)cc1
InChIInChI=1S/C17H17N3O4S2/c1-25(21,22)15-9-3-12(4-10-15)16-11-17(26(2,23)24)19-20(16)14-7-5-13(18)6-8-14/h3-11H,18H2,1-2H3
InChIKeyPHWTUMUHUGFUOT-UHFFFAOYSA-N
XLogP1.93
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline
CID 19886219
[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methanamine
CID 52951388
1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 10523251
5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
CID 54568096
5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
CID 10735976
[5-(4-bromophenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol
CID 86584958
N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 11794986
[5-(4-methylsulfonylphenyl)-1-phenylpyrazol-3-yl]methanol
CID 22014688
3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
CID 118855476
[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
CID 22909681
[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate
CID 102024342
3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 18355439

Frequently Asked Questions

What is the IUPAC name of 4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline?
The IUPAC name of 4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline (CID 19886132) is 4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline?
The canonical SMILES for 4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline is CS(=O)(=O)c1ccc(-c2cc(S(C)(=O)=O)nn2-c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline?
The InChIKey is PHWTUMUHUGFUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-25(21,22)15-9-3-12(4-10-15)16-11-17(26(2,23)24)19-20(16)14-7-5-13(18)6-8-14/h3-11H,18H2,1-2H3.
What are the key properties of 4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline?
4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline has a molecular weight of 391.47 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 19886132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).