2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid

C21H22N6O3S — CID 169043322

IUPAC2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid
SMILESCn1ccc(-c2ccc(NCCS(=O)(=O)O)c(-c3ccn(Cc4cccnc4)n3)c2)n1
InChIInChI=1S/C21H22N6O3S/c1-26-10-6-19(24-26)17-4-5-20(23-9-12-31(28,29)30)18(13-17)21-7-11-27(25-21)15-16-3-2-8-22-14-16/h2-8,10-11,13-14,23H,9,12,15H2,1H3,(H,28,29,30)
InChIKeySQOBPHAWGTZWCV-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.69
Rot. Bonds8

About 2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid

2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid (PubChem CID 169043322) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid
PubChem CID169043322
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid
SMILESCn1ccc(-c2ccc(NCCS(=O)(=O)O)c(-c3ccn(Cc4cccnc4)n3)c2)n1
InChIInChI=1S/C21H22N6O3S/c1-26-10-6-19(24-26)17-4-5-20(23-9-12-31(28,29)30)18(13-17)21-7-11-27(25-21)15-16-3-2-8-22-14-16/h2-8,10-11,13-14,23H,9,12,15H2,1H3,(H,28,29,30)
InChIKeySQOBPHAWGTZWCV-UHFFFAOYSA-N
XLogP2.69
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid 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

3-(methylsulfamoyl)-N-[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]propanamide
CID 169043428
4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline
CID 168965296
2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal
CID 170003197
3-(1-benzylpyrazol-3-yl)pyridine
CID 99964671
2-[3-phenyl-5-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]acetic acid
CID 168965601
4-methoxy-2-[3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]pyrimidine
CID 28664911
2-[2-(3-pyridin-3-ylpyrazol-1-yl)ethyl]isoindole-1,3-dione
CID 155798792
3-[2-[3-(3-bromophenyl)pyrazol-1-yl]ethyl]pyridine
CID 168964871
3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyridine
CID 99964672
1-(5-methyl-1,2-oxazol-3-yl)-3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]urea
CID 51102289
1-(pyridin-3-ylmethyl)-3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]urea
CID 60615939
CID 170845022
CID 170845022

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid?
The IUPAC name of 2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid (CID 169043322) is 2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid.
What is the SMILES notation for 2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid?
The canonical SMILES for 2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid is Cn1ccc(-c2ccc(NCCS(=O)(=O)O)c(-c3ccn(Cc4cccnc4)n3)c2)n1.
What is the InChIKey of 2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid?
The InChIKey is SQOBPHAWGTZWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-26-10-6-19(24-26)17-4-5-20(23-9-12-31(28,29)30)18(13-17)21-7-11-27(25-21)15-16-3-2-8-22-14-16/h2-8,10-11,13-14,23H,9,12,15H2,1H3,(H,28,29,30).
What are the key properties of 2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid?
2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid has a molecular weight of 438.51 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid is sourced from PubChem (CID 169043322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).