4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline

C15H21N3O2S — CID 75518391

IUPAC4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2ccc(C)c(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C15H21N3O2S/c1-4-7-18-11-13(10-17-18)9-16-14-6-5-12(2)15(8-14)21(3,19)20/h5-6,8,10-11,16H,4,7,9H2,1-3H3
InChIKeyVIISFHMVKKHGBS-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.62
Rot. Bonds6

About 4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline

4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline (PubChem CID 75518391) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
PubChem CID75518391
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2ccc(C)c(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C15H21N3O2S/c1-4-7-18-11-13(10-17-18)9-16-14-6-5-12(2)15(8-14)21(3,19)20/h5-6,8,10-11,16H,4,7,9H2,1-3H3
InChIKeyVIISFHMVKKHGBS-UHFFFAOYSA-N
XLogP2.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-propyl-4-[[3-(sulfamoylamino)anilino]methyl]pyrazole
CID 103571457
1-propyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126965152
2-fluoro-4-[(1-propylpyrazol-4-yl)methylamino]phenol
CID 103571528
3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818064
4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571418
4-methyl-N-[(2-methylpyrazol-3-yl)methyl]-3-methylsulfonylaniline
CID 75518388
N-[(1-ethylpyrazol-4-yl)methyl]-6-methylsulfonylpyridin-3-amine
CID 103930510
1-ethyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126964986
2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571450
1-N-[(1-ethylpyrazol-4-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115378214
3-imidazol-1-yl-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818766
1,4-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazol-5-amine;hydrochloride
CID 126964967

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline (CID 75518391) is 4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline is CCCn1cc(CNc2ccc(C)c(S(C)(=O)=O)c2)cn1.
What is the InChIKey of 4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The InChIKey is VIISFHMVKKHGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-7-18-11-13(10-17-18)9-16-14-6-5-12(2)15(8-14)21(3,19)20/h5-6,8,10-11,16H,4,7,9H2,1-3H3.
What are the key properties of 4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline?
4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline has a molecular weight of 307.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 75518391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).