N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylsulfonylbenzamide

C13H16N4O3S — CID 104592792

IUPACN-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylsulfonylbenzamide
SMILESCn1cc(CN)c(NC(=O)c2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C13H16N4O3S/c1-17-8-10(7-14)12(16-17)15-13(18)9-4-3-5-11(6-9)21(2,19)20/h3-6,8H,7,14H2,1-2H3,(H,15,16,18)
InChIKeyGFLPCLOHZAZYBX-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.53
Rot. Bonds4

About N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylsulfonylbenzamide

N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylsulfonylbenzamide (PubChem CID 104592792) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylsulfonylbenzamide
PubChem CID104592792
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC NameN-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylsulfonylbenzamide
SMILESCn1cc(CN)c(NC(=O)c2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C13H16N4O3S/c1-17-8-10(7-14)12(16-17)15-13(18)9-4-3-5-11(6-9)21(2,19)20/h3-6,8H,7,14H2,1-2H3,(H,15,16,18)
InChIKeyGFLPCLOHZAZYBX-UHFFFAOYSA-N
XLogP0.53
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-4-fluoro-3-methylbenzamide
CID 104592785
1-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(3-methylphenyl)urea
CID 104593006
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 114040762
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-2-methyl-2-methylsulfonylpropanamide
CID 113430305
N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-methylsulfonylbenzamide
CID 115594880
N-(5-amino-3-methyl-2-pyridinyl)-3-methylsulfonylbenzamide
CID 115910681
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 103115913
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
3-methylsulfonyl-N-(4-sulfamoylphenyl)benzamide
CID 7565696
2-(aminomethyl)-N-(3-methylsulfonylphenyl)pyridine-4-carboxamide
CID 114325907
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 104592838
N-bromo-3-methylsulfonylbenzamide
CID 174925666

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylsulfonylbenzamide (CID 104592792) is N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylsulfonylbenzamide is Cn1cc(CN)c(NC(=O)c2cccc(S(C)(=O)=O)c2)n1.
What is the InChIKey of N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylsulfonylbenzamide?
The InChIKey is GFLPCLOHZAZYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-17-8-10(7-14)12(16-17)15-13(18)9-4-3-5-11(6-9)21(2,19)20/h3-6,8H,7,14H2,1-2H3,(H,15,16,18).
What are the key properties of N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylsulfonylbenzamide?
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylsulfonylbenzamide has a molecular weight of 308.36 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 104592792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).