1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine

C16H25N3S — CID 65428257

IUPAC1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine
SMILESCCCCCCCCc1nn(C)c(N)c1-c1cccs1
InChIInChI=1S/C16H25N3S/c1-3-4-5-6-7-8-10-13-15(14-11-9-12-20-14)16(17)19(2)18-13/h9,11-12H,3-8,10,17H2,1-2H3
InChIKeyBHURRFUBBAXYDT-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.63
Rot. Bonds8

About 1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine

1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine (PubChem CID 65428257) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine
PubChem CID65428257
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine
SMILESCCCCCCCCc1nn(C)c(N)c1-c1cccs1
InChIInChI=1S/C16H25N3S/c1-3-4-5-6-7-8-10-13-15(14-11-9-12-20-14)16(17)19(2)18-13/h9,11-12H,3-8,10,17H2,1-2H3
InChIKeyBHURRFUBBAXYDT-UHFFFAOYSA-N
XLogP4.63
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine?
The IUPAC name of 1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine (CID 65428257) is 1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine.
What is the SMILES notation for 1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine?
The canonical SMILES for 1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine is CCCCCCCCc1nn(C)c(N)c1-c1cccs1.
What is the InChIKey of 1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine?
The InChIKey is BHURRFUBBAXYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-3-4-5-6-7-8-10-13-15(14-11-9-12-20-14)16(17)19(2)18-13/h9,11-12H,3-8,10,17H2,1-2H3.
What are the key properties of 1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine?
1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine has a molecular weight of 291.46 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine is sourced from PubChem (CID 65428257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).