4-(aminomethyl)-5-methyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-3-sulfonamide

C10H17F3N4O2S — CID 115522956

IUPAC4-(aminomethyl)-5-methyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-3-sulfonamide
SMILESCc1[nH]nc(S(=O)(=O)NCCCCC(F)(F)F)c1CN
InChIInChI=1S/C10H17F3N4O2S/c1-7-8(6-14)9(17-16-7)20(18,19)15-5-3-2-4-10(11,12)13/h15H,2-6,14H2,1H3,(H,16,17)
InChIKeyWJLJQCFIQQJPHK-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.19
Rot. Bonds7

About 4-(aminomethyl)-5-methyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-3-sulfonamide

4-(aminomethyl)-5-methyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-3-sulfonamide (PubChem CID 115522956) has the molecular formula C10H17F3N4O2S and a molecular weight of 314.33 g/mol. Its IUPAC name is 4-(aminomethyl)-5-methyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-3-sulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-5-methyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-3-sulfonamide
PubChem CID115522956
Molecular FormulaC10H17F3N4O2S
Molecular Weight314.33 g/mol
Exact Mass314.10
IUPAC Name4-(aminomethyl)-5-methyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-3-sulfonamide
SMILESCc1[nH]nc(S(=O)(=O)NCCCCC(F)(F)F)c1CN
InChIInChI=1S/C10H17F3N4O2S/c1-7-8(6-14)9(17-16-7)20(18,19)15-5-3-2-4-10(11,12)13/h15H,2-6,14H2,1H3,(H,16,17)
InChIKeyWJLJQCFIQQJPHK-UHFFFAOYSA-N
XLogP1.19
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-N-(3,3,3-trifluoropropyl)-1H-pyrazole-4-sulfonamide
CID 63228102
4-(chloromethyl)-N,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-sulfonamide
CID 65753838
4-(chloromethyl)-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-sulfonamide
CID 65754341
4-(chloromethyl)-5-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-sulfonamide
CID 65754916
4-(chloromethyl)-N-ethyl-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-sulfonamide
CID 65754917
4-(chloromethyl)-N,5-dimethyl-N-(3,3,3-trifluoropropyl)-1H-pyrazole-3-sulfonamide
CID 65758549
N,5-dimethyl-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-sulfonamide
CID 65772624
N,5-dimethyl-4-(methylaminomethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-sulfonamide
CID 65772630
N,5-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-sulfonamide
CID 65772633
4-(ethylaminomethyl)-N,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-sulfonamide
CID 65772814
4-[(cyclopropylamino)methyl]-N,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-sulfonamide
CID 65772815
4-(aminomethyl)-N,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-sulfonamide
CID 65774926

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-5-methyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-3-sulfonamide?
The IUPAC name of 4-(aminomethyl)-5-methyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-3-sulfonamide (CID 115522956) is 4-(aminomethyl)-5-methyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-3-sulfonamide.
What is the SMILES notation for 4-(aminomethyl)-5-methyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-3-sulfonamide?
The canonical SMILES for 4-(aminomethyl)-5-methyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-3-sulfonamide is Cc1[nH]nc(S(=O)(=O)NCCCCC(F)(F)F)c1CN.
What is the InChIKey of 4-(aminomethyl)-5-methyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-3-sulfonamide?
The InChIKey is WJLJQCFIQQJPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4O2S/c1-7-8(6-14)9(17-16-7)20(18,19)15-5-3-2-4-10(11,12)13/h15H,2-6,14H2,1H3,(H,16,17).
What are the key properties of 4-(aminomethyl)-5-methyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-3-sulfonamide?
4-(aminomethyl)-5-methyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-3-sulfonamide has a molecular weight of 314.33 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-5-methyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-3-sulfonamide is sourced from PubChem (CID 115522956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).