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

C18H19N3O4S2 — CID 19886219

IUPACN-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline
SMILESCNc1ccc(-n2nc(S(C)(=O)=O)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H19N3O4S2/c1-19-14-6-8-15(9-7-14)21-17(12-18(20-21)27(3,24)25)13-4-10-16(11-5-13)26(2,22)23/h4-12,19H,1-3H3
InChIKeyRODOLHWNSQIYBL-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.39
Rot. Bonds5

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

N-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline (PubChem CID 19886219) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound NameN-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline
PubChem CID19886219
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC NameN-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline
SMILESCNc1ccc(-n2nc(S(C)(=O)=O)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H19N3O4S2/c1-19-14-6-8-15(9-7-14)21-17(12-18(20-21)27(3,24)25)13-4-10-16(11-5-13)26(2,22)23/h4-12,19H,1-3H3
InChIKeyRODOLHWNSQIYBL-UHFFFAOYSA-N
XLogP2.39
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline?
The IUPAC name of N-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline (CID 19886219) is N-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline.
What is the SMILES notation for N-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline?
The canonical SMILES for N-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline is CNc1ccc(-n2nc(S(C)(=O)=O)cc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline?
The InChIKey is RODOLHWNSQIYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-19-14-6-8-15(9-7-14)21-17(12-18(20-21)27(3,24)25)13-4-10-16(11-5-13)26(2,22)23/h4-12,19H,1-3H3.
What are the key properties of N-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline?
N-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline has a molecular weight of 405.50 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 19886219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).