3-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide

C13H24N4O3S — CID 81064006

IUPAC3-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1c(CNC2CC2)n[nH]c1C
InChIInChI=1S/C13H24N4O3S/c1-4-20-8-7-17(3)21(18,19)13-10(2)15-16-12(13)9-14-11-5-6-11/h11,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyGNAUYHYIBMMXAC-UHFFFAOYSA-N
MW316.43 g/mol
LogP0.63
Rot. Bonds9

About 3-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide

3-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 81064006) has the molecular formula C13H24N4O3S and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID81064006
Molecular FormulaC13H24N4O3S
Molecular Weight316.43 g/mol
Exact Mass316.16
IUPAC Name3-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1c(CNC2CC2)n[nH]c1C
InChIInChI=1S/C13H24N4O3S/c1-4-20-8-7-17(3)21(18,19)13-10(2)15-16-12(13)9-14-11-5-6-11/h11,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyGNAUYHYIBMMXAC-UHFFFAOYSA-N
XLogP0.63
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide
CID 81064012
3-[(cyclopropylamino)methyl]-5-methyl-N-(3-methylpentan-3-yl)-1H-pyrazole-4-sulfonamide
CID 106331735
5-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N-methylthiophene-3-sulfonamide
CID 81068752
N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 81064184
3-[(cyclopropylamino)methyl]-N-(2-methoxypropyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 102701655
3-[(cyclopropylamino)methyl]-5-methyl-N-(1-methylsulfanylbutan-2-yl)-1H-pyrazole-4-sulfonamide
CID 106084016
3-[(cyclopropylamino)methyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-1H-pyrazole-4-sulfonamide
CID 106081354
3-[(cyclopropylamino)methyl]-5-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 106410874
N-[[5-[[2-ethoxyethyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine
CID 81067715
N,5-dimethyl-3-(methylaminomethyl)-N-(oxolan-3-yl)-1H-pyrazole-4-sulfonamide
CID 82745524
N-(cyclopentylmethyl)-3-(ethylaminomethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 106027270
N-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 62665350

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 81064006) is 3-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide is CCOCCN(C)S(=O)(=O)c1c(CNC2CC2)n[nH]c1C.
What is the InChIKey of 3-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is GNAUYHYIBMMXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3S/c1-4-20-8-7-17(3)21(18,19)13-10(2)15-16-12(13)9-14-11-5-6-11/h11,14H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide?
3-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 316.43 g/mol, XLogP of 0.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 81064006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).