N-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine

C13H25N3O2S — CID 66441610

IUPACN-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(CCS(C)(=O)=O)c1C(C)C
InChIInChI=1S/C13H25N3O2S/c1-5-6-14-9-12-10-15-16(13(12)11(2)3)7-8-19(4,17)18/h10-11,14H,5-9H2,1-4H3
InChIKeyXZPLJODUIFGDOO-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.55
Rot. Bonds8

About N-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine

N-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 66441610) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID66441610
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC NameN-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(CCS(C)(=O)=O)c1C(C)C
InChIInChI=1S/C13H25N3O2S/c1-5-6-14-9-12-10-15-16(13(12)11(2)3)7-8-19(4,17)18/h10-11,14H,5-9H2,1-4H3
InChIKeyXZPLJODUIFGDOO-UHFFFAOYSA-N
XLogP1.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methanamine
CID 66441213
N-[(1-ethyl-5-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 66440933
2-methyl-N-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine
CID 66441609
N-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66439994
N-[[5-(difluoromethyl)-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 66441221
4-(chloromethyl)-1-(2-methylsulfonylethyl)-5-propylpyrazole
CID 66436219
N-[[5-cyclopropyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 66441422
N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66441251
N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66441063
4-(chloromethyl)-5-propan-2-yl-1-propylpyrazole
CID 66437944
N-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66441924
N-[(1-butyl-5-propan-2-ylpyrazol-4-yl)methyl]cyclopropanamine
CID 66440340

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine (CID 66441610) is N-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(CCS(C)(=O)=O)c1C(C)C.
What is the InChIKey of N-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is XZPLJODUIFGDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-5-6-14-9-12-10-15-16(13(12)11(2)3)7-8-19(4,17)18/h10-11,14H,5-9H2,1-4H3.
What are the key properties of N-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 287.43 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66441610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).