3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine

C13H18N4O2S — CID 102825796

IUPAC3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine
SMILESCNc1nn(Cc2ccc(C)cc2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C13H18N4O2S/c1-9-4-6-10(7-5-9)8-17-12(14)11(20(3,18)19)13(15-2)16-17/h4-7H,8,14H2,1-3H3,(H,15,16)
InChIKeyAPQSJGCTGLNMFM-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.27
Rot. Bonds4

About 3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine

3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine (PubChem CID 102825796) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine.

Molecular Properties

Compound Name3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine
PubChem CID102825796
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine
SMILESCNc1nn(Cc2ccc(C)cc2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C13H18N4O2S/c1-9-4-6-10(7-5-9)8-17-12(14)11(20(3,18)19)13(15-2)16-17/h4-7H,8,14H2,1-3H3,(H,15,16)
InChIKeyAPQSJGCTGLNMFM-UHFFFAOYSA-N
XLogP1.27
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine
CID 102826260
1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine
CID 102826264
5-amino-1-[(4-bromophenyl)methyl]-3-(methylamino)pyrazole-4-carbonitrile
CID 102796548
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride
CID 43531725
3-N-methyl-1-(6-methylpyrimidin-4-yl)-4-methylsulfonylpyrazole-3,5-diamine
CID 102826164
5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-amine
CID 62679998
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-amine
CID 571135
2-[(4-chlorophenyl)methyl]-4,5-dimethylpyrazol-3-amine
CID 63279074
N-[1-benzyl-5-methyl-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide
CID 67647245
N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 22205094
5-chloro-3,4-dimethyl-1-[(4-methylphenyl)methyl]pyrazole
CID 66023235
4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 71011648

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine?
The IUPAC name of 3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine (CID 102825796) is 3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine.
What is the SMILES notation for 3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine?
The canonical SMILES for 3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine is CNc1nn(Cc2ccc(C)cc2)c(N)c1S(C)(=O)=O.
What is the InChIKey of 3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine?
The InChIKey is APQSJGCTGLNMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9-4-6-10(7-5-9)8-17-12(14)11(20(3,18)19)13(15-2)16-17/h4-7H,8,14H2,1-3H3,(H,15,16).
What are the key properties of 3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine?
3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine has a molecular weight of 294.38 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine is sourced from PubChem (CID 102825796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).