N-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine

C13H23N3O3S — CID 66441422

IUPACN-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(CCS(C)(=O)=O)c1C1CC1
InChIInChI=1S/C13H23N3O3S/c1-19-7-5-14-9-12-10-15-16(6-8-20(2,17)18)13(12)11-3-4-11/h10-11,14H,3-9H2,1-2H3
InChIKeyPAXNWEWSMWWSGL-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.54
Rot. Bonds9

About N-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66441422) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66441422
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC NameN-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(CCS(C)(=O)=O)c1C1CC1
InChIInChI=1S/C13H23N3O3S/c1-19-7-5-14-9-12-10-15-16(6-8-20(2,17)18)13(12)11-3-4-11/h10-11,14H,3-9H2,1-2H3
InChIKeyPAXNWEWSMWWSGL-UHFFFAOYSA-N
XLogP0.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-cyclopropyl-1-(1-cyclopropylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 66441961
N-[[5-ethyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 66440607
N-[[5-cyclopropyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66442018
N-[(5-cyclopropyl-1-ethylpyrazol-4-yl)methyl]ethanamine
CID 66440322
N-[(1-cycloheptyl-5-methylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 66442547
2-methoxy-N-[[5-methyl-1-(4-methylpentyl)pyrazol-4-yl]methyl]ethanamine
CID 83169846
2-methoxy-N-[[1-(2-methylsulfonylethyl)piperidin-4-yl]methyl]ethanamine
CID 62591708
N-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 66440486
N-[[5-(difluoromethyl)-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 66441221
2-methoxy-N-[[5-methyl-1-(2-methylidenebutyl)pyrazol-4-yl]methyl]ethanamine
CID 66036894
2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine
CID 63806393
2-methoxy-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82423390

Frequently Asked Questions

What is the IUPAC name of N-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 66441422) is N-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cnn(CCS(C)(=O)=O)c1C1CC1.
What is the InChIKey of N-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is PAXNWEWSMWWSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-19-7-5-14-9-12-10-15-16(6-8-20(2,17)18)13(12)11-3-4-11/h10-11,14H,3-9H2,1-2H3.
What are the key properties of N-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 301.41 g/mol, XLogP of 0.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66441422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).