5-N-(3-ethylsulfanylpropyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine

C12H24N4S — CID 114247802

IUPAC5-N-(3-ethylsulfanylpropyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
SMILESCCSCCCNc1c(N)c(C(C)C)nn1C
InChIInChI=1S/C12H24N4S/c1-5-17-8-6-7-14-12-10(13)11(9(2)3)15-16(12)4/h9,14H,5-8,13H2,1-4H3
InChIKeyFKFDOKMXOSFWBX-UHFFFAOYSA-N
MW256.42 g/mol
LogP2.68
Rot. Bonds7

About 5-N-(3-ethylsulfanylpropyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine

5-N-(3-ethylsulfanylpropyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine (PubChem CID 114247802) has the molecular formula C12H24N4S and a molecular weight of 256.42 g/mol. Its IUPAC name is 5-N-(3-ethylsulfanylpropyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(3-ethylsulfanylpropyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
PubChem CID114247802
Molecular FormulaC12H24N4S
Molecular Weight256.42 g/mol
Exact Mass256.17
IUPAC Name5-N-(3-ethylsulfanylpropyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
SMILESCCSCCCNc1c(N)c(C(C)C)nn1C
InChIInChI=1S/C12H24N4S/c1-5-17-8-6-7-14-12-10(13)11(9(2)3)15-16(12)4/h9,14H,5-8,13H2,1-4H3
InChIKeyFKFDOKMXOSFWBX-UHFFFAOYSA-N
XLogP2.68
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 5-N-(3-ethylsulfanylpropyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine?
The IUPAC name of 5-N-(3-ethylsulfanylpropyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine (CID 114247802) is 5-N-(3-ethylsulfanylpropyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-(3-ethylsulfanylpropyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-(3-ethylsulfanylpropyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine is CCSCCCNc1c(N)c(C(C)C)nn1C.
What is the InChIKey of 5-N-(3-ethylsulfanylpropyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine?
The InChIKey is FKFDOKMXOSFWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S/c1-5-17-8-6-7-14-12-10(13)11(9(2)3)15-16(12)4/h9,14H,5-8,13H2,1-4H3.
What are the key properties of 5-N-(3-ethylsulfanylpropyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine?
5-N-(3-ethylsulfanylpropyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine has a molecular weight of 256.42 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-ethylsulfanylpropyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine is sourced from PubChem (CID 114247802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).