1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol

C12H21BrN2OS — CID 114643865

IUPAC1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol
SMILESCCCn1ncc(Br)c1C(O)CSCC(C)C
InChIInChI=1S/C12H21BrN2OS/c1-4-5-15-12(10(13)6-14-15)11(16)8-17-7-9(2)3/h6,9,11,16H,4-5,7-8H2,1-3H3
InChIKeyQHWVTWNRZUGZRN-UHFFFAOYSA-N
MW321.28 g/mol
LogP3.48
Rot. Bonds7

About 1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol

1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol (PubChem CID 114643865) has the molecular formula C12H21BrN2OS and a molecular weight of 321.28 g/mol. Its IUPAC name is 1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol.

Molecular Properties

Compound Name1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol
PubChem CID114643865
Molecular FormulaC12H21BrN2OS
Molecular Weight321.28 g/mol
Exact Mass320.06
IUPAC Name1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol
SMILESCCCn1ncc(Br)c1C(O)CSCC(C)C
InChIInChI=1S/C12H21BrN2OS/c1-4-5-15-12(10(13)6-14-15)11(16)8-17-7-9(2)3/h6,9,11,16H,4-5,7-8H2,1-3H3
InChIKeyQHWVTWNRZUGZRN-UHFFFAOYSA-N
XLogP3.48
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-bromo-1-propylpyrazol-5-yl)-2-(4-fluorophenyl)ethanol
CID 114642960
4-bromo-5-(4-chloropentan-2-yl)-1-propylpyrazole
CID 114665550
(1S)-1-(4-bromo-1-propylpyrazol-5-yl)-2,2,2-trifluoroethanol
CID 104940519
1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol
CID 114645774
1-(4-bromo-1-propylpyrazol-5-yl)-3-(4-methylphenyl)propan-1-ol
CID 105128026
1-(4-bromo-1-propylpyrazol-5-yl)-2-(2,6-difluorophenyl)ethanol
CID 115835068
N-[1-(4-bromo-1-propylpyrazol-5-yl)ethyl]propan-1-amine
CID 114647831
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-ol
CID 114635495
1-(4-bromo-1-propylpyrazol-5-yl)-3-(2-methylphenyl)propan-1-ol
CID 105128010
4-(4-bromo-1-propylpyrazol-5-yl)pentan-2-amine
CID 114664574

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol?
The IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol (CID 114643865) is 1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol.
What is the SMILES notation for 1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol?
The canonical SMILES for 1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol is CCCn1ncc(Br)c1C(O)CSCC(C)C.
What is the InChIKey of 1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol?
The InChIKey is QHWVTWNRZUGZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2OS/c1-4-5-15-12(10(13)6-14-15)11(16)8-17-7-9(2)3/h6,9,11,16H,4-5,7-8H2,1-3H3.
What are the key properties of 1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol?
1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol has a molecular weight of 321.28 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol is sourced from PubChem (CID 114643865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).