4-[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methylpyrazol-3-yl]aniline

C20H18N4O2S — CID 141182249

IUPAC4-[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methylpyrazol-3-yl]aniline
SMILESCn1cc(-c2ccn(S(=O)(=O)c3ccccc3)c2)c(-c2ccc(N)cc2)n1
InChIInChI=1S/C20H18N4O2S/c1-23-14-19(20(22-23)15-7-9-17(21)10-8-15)16-11-12-24(13-16)27(25,26)18-5-3-2-4-6-18/h2-14H,21H2,1H3
InChIKeyMSEMMQCGESXIGW-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.37
Rot. Bonds4

About 4-[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methylpyrazol-3-yl]aniline

4-[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methylpyrazol-3-yl]aniline (PubChem CID 141182249) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methylpyrazol-3-yl]aniline.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methylpyrazol-3-yl]aniline
PubChem CID141182249
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name4-[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methylpyrazol-3-yl]aniline
SMILESCn1cc(-c2ccn(S(=O)(=O)c3ccccc3)c2)c(-c2ccc(N)cc2)n1
InChIInChI=1S/C20H18N4O2S/c1-23-14-19(20(22-23)15-7-9-17(21)10-8-15)16-11-12-24(13-16)27(25,26)18-5-3-2-4-6-18/h2-14H,21H2,1H3
InChIKeyMSEMMQCGESXIGW-UHFFFAOYSA-N
XLogP3.37
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methylpyrazol-3-yl]aniline?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methylpyrazol-3-yl]aniline (CID 141182249) is 4-[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methylpyrazol-3-yl]aniline.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methylpyrazol-3-yl]aniline?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methylpyrazol-3-yl]aniline is Cn1cc(-c2ccn(S(=O)(=O)c3ccccc3)c2)c(-c2ccc(N)cc2)n1.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methylpyrazol-3-yl]aniline?
The InChIKey is MSEMMQCGESXIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-23-14-19(20(22-23)15-7-9-17(21)10-8-15)16-11-12-24(13-16)27(25,26)18-5-3-2-4-6-18/h2-14H,21H2,1H3.
What are the key properties of 4-[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methylpyrazol-3-yl]aniline?
4-[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methylpyrazol-3-yl]aniline has a molecular weight of 378.46 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methylpyrazol-3-yl]aniline is sourced from PubChem (CID 141182249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).