1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol

C9H15BrN2OS — CID 114638589

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol
SMILESCCSCCC(O)c1c(Br)cnn1C
InChIInChI=1S/C9H15BrN2OS/c1-3-14-5-4-8(13)9-7(10)6-11-12(9)2/h6,8,13H,3-5H2,1-2H3
InChIKeyPZCIMFZWRCNKGJ-UHFFFAOYSA-N
MW279.20 g/mol
LogP2.36
Rot. Bonds5

About 1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol

1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol (PubChem CID 114638589) has the molecular formula C9H15BrN2OS and a molecular weight of 279.20 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol
PubChem CID114638589
Molecular FormulaC9H15BrN2OS
Molecular Weight279.20 g/mol
Exact Mass278.01
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol
SMILESCCSCCC(O)c1c(Br)cnn1C
InChIInChI=1S/C9H15BrN2OS/c1-3-14-5-4-8(13)9-7(10)6-11-12(9)2/h6,8,13H,3-5H2,1-2H3
InChIKeyPZCIMFZWRCNKGJ-UHFFFAOYSA-N
XLogP2.36
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 52.36
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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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol
CID 106461419
1-(4-bromo-1-methylpyrazol-5-yl)-2-methoxyethanol
CID 114643180
4-(4-bromo-1-methylpyrazol-5-yl)pentan-2-ol
CID 114665060
1-(4-bromo-1-propylpyrazol-5-yl)pentan-1-ol
CID 114635613
1-(4-bromo-1-propylpyrazol-5-yl)hexan-1-ol
CID 114635714
1-(1-ethyl-4-methoxypyrazol-5-yl)-3-ethylsulfanylpropan-1-ol
CID 114638597
1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)ethanol
CID 114643164
1-(4-bromo-1-ethylpyrazol-5-yl)-4-methylsulfanylbutan-1-ol
CID 103089761
1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol
CID 114644295
1-(4-bromo-1-methylpyrazol-5-yl)butylhydrazine
CID 105202210
1-(4-bromo-1-methylpyrazol-5-yl)-2-methylbutane-1,2-diol
CID 103448738
1-(4-bromo-1-methylpyrazol-5-yl)-2-(cyclopropylamino)ethanol
CID 114665859

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol (CID 114638589) is 1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol is CCSCCC(O)c1c(Br)cnn1C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol?
The InChIKey is PZCIMFZWRCNKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2OS/c1-3-14-5-4-8(13)9-7(10)6-11-12(9)2/h6,8,13H,3-5H2,1-2H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol?
1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol has a molecular weight of 279.20 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol is sourced from PubChem (CID 114638589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).