N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline

C12H15N3O2S — CID 54861574

IUPACN-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline
SMILESCn1cc(CNc2cccc(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C12H15N3O2S/c1-15-9-10(8-14-15)7-13-11-4-3-5-12(6-11)18(2,16)17/h3-6,8-9,13H,7H2,1-2H3
InChIKeyXEZSPFBBZULKPF-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.44
Rot. Bonds4

About N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline

N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline (PubChem CID 54861574) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline
PubChem CID54861574
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC NameN-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline
SMILESCn1cc(CNc2cccc(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C12H15N3O2S/c1-15-9-10(8-14-15)7-13-11-4-3-5-12(6-11)18(2,16)17/h3-6,8-9,13H,7H2,1-2H3
InChIKeyXEZSPFBBZULKPF-UHFFFAOYSA-N
XLogP1.44
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62758794
2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43685075
3-(methoxymethyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43672041
N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
CID 60924116
N,N-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 43725385
1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole
CID 118864180
3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline
CID 54861617
3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759833
N-[(3-methoxyphenyl)methyl]-3-methylsulfonylaniline
CID 60699405
4-[(3-methylsulfonylanilino)methyl]benzamide
CID 60713201
3-hydroxy-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 81259081
3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
CID 167770306

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline?
The IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline (CID 54861574) is N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline.
What is the SMILES notation for N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline?
The canonical SMILES for N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline is Cn1cc(CNc2cccc(S(C)(=O)=O)c2)cn1.
What is the InChIKey of N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline?
The InChIKey is XEZSPFBBZULKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-15-9-10(8-14-15)7-13-11-4-3-5-12(6-11)18(2,16)17/h3-6,8-9,13H,7H2,1-2H3.
What are the key properties of N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline?
N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline has a molecular weight of 265.34 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline is sourced from PubChem (CID 54861574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).