4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline

C12H15N3O2S — CID 91660237

IUPAC4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline
SMILESCc1ccc(NCc2ccn[nH]2)cc1S(C)(=O)=O
InChIInChI=1S/C12H15N3O2S/c1-9-3-4-10(7-12(9)18(2,16)17)13-8-11-5-6-14-15-11/h3-7,13H,8H2,1-2H3,(H,14,15)
InChIKeyIAKXAHBGWOWLBK-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.73
Rot. Bonds4

About 4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline

4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline (PubChem CID 91660237) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline
PubChem CID91660237
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline
SMILESCc1ccc(NCc2ccn[nH]2)cc1S(C)(=O)=O
InChIInChI=1S/C12H15N3O2S/c1-9-3-4-10(7-12(9)18(2,16)17)13-8-11-5-6-14-15-11/h3-7,13H,8H2,1-2H3,(H,14,15)
InChIKeyIAKXAHBGWOWLBK-UHFFFAOYSA-N
XLogP1.73
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline?
The IUPAC name of 4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline (CID 91660237) is 4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline.
What is the SMILES notation for 4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline?
The canonical SMILES for 4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline is Cc1ccc(NCc2ccn[nH]2)cc1S(C)(=O)=O.
What is the InChIKey of 4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline?
The InChIKey is IAKXAHBGWOWLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-9-3-4-10(7-12(9)18(2,16)17)13-8-11-5-6-14-15-11/h3-7,13H,8H2,1-2H3,(H,14,15).
What are the key properties of 4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline?
4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline has a molecular weight of 265.34 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline is sourced from PubChem (CID 91660237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).