4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline

C15H21N3O2S — CID 81184624

IUPAC4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline
SMILESCCc1cc(CS(=O)(=O)c2ccc(N)cc2C)n(CC)n1
InChIInChI=1S/C15H21N3O2S/c1-4-13-9-14(18(5-2)17-13)10-21(19,20)15-7-6-12(16)8-11(15)3/h6-9H,4-5,10,16H2,1-3H3
InChIKeySYPSZNCLAIWOAA-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.33
Rot. Bonds5

About 4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline

4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline (PubChem CID 81184624) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline
PubChem CID81184624
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline
SMILESCCc1cc(CS(=O)(=O)c2ccc(N)cc2C)n(CC)n1
InChIInChI=1S/C15H21N3O2S/c1-4-13-9-14(18(5-2)17-13)10-21(19,20)15-7-6-12(16)8-11(15)3/h6-9H,4-5,10,16H2,1-3H3
InChIKeySYPSZNCLAIWOAA-UHFFFAOYSA-N
XLogP2.33
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline?
The IUPAC name of 4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline (CID 81184624) is 4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline.
What is the SMILES notation for 4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline?
The canonical SMILES for 4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline is CCc1cc(CS(=O)(=O)c2ccc(N)cc2C)n(CC)n1.
What is the InChIKey of 4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline?
The InChIKey is SYPSZNCLAIWOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-13-9-14(18(5-2)17-13)10-21(19,20)15-7-6-12(16)8-11(15)3/h6-9H,4-5,10,16H2,1-3H3.
What are the key properties of 4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline?
4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline has a molecular weight of 307.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline is sourced from PubChem (CID 81184624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).