3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol

C12H21BrN2OS — CID 66102925

IUPAC3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol
SMILESCCc1nn(CC)c(CSCC(C)CO)c1Br
InChIInChI=1S/C12H21BrN2OS/c1-4-10-12(13)11(15(5-2)14-10)8-17-7-9(3)6-16/h9,16H,4-8H2,1-3H3
InChIKeyIRXHXGWLCPDBKF-UHFFFAOYSA-N
MW321.28 g/mol
LogP3.09
Rot. Bonds7

About 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol

3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol (PubChem CID 66102925) has the molecular formula C12H21BrN2OS and a molecular weight of 321.28 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol
PubChem CID66102925
Molecular FormulaC12H21BrN2OS
Molecular Weight321.28 g/mol
Exact Mass320.06
IUPAC Name3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol
SMILESCCc1nn(CC)c(CSCC(C)CO)c1Br
InChIInChI=1S/C12H21BrN2OS/c1-4-10-12(13)11(15(5-2)14-10)8-17-7-9(3)6-16/h9,16H,4-8H2,1-3H3
InChIKeyIRXHXGWLCPDBKF-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Bromo-5-ethyl-3-methylpyrazol-1-yl)methoxy]ethyl-trimethyl-lambda4-sulfane
CID 170083619
3-(4-Bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-ol
CID 23006128
1-(4-Bromo-1,3-dimethylpyrazol-5-yl)-3-butan-2-ylsulfanylpropan-2-ol
CID 65854766
1-(4-Bromo-1,3-dimethylpyrazol-5-yl)-3-cyclopentylsulfanylpropan-2-ol
CID 65854971
1-(4-Bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylsulfanylpropan-2-ol
CID 65855180
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-tert-butylsulfanyl-N-ethylpropan-2-amine
CID 65856474
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-tert-butylsulfanyl-N-propylpropan-2-amine
CID 65856672
1-(4-Bromo-1,3-dimethylpyrazol-5-yl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65856870
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65857069
1-(4-Bromo-1,3-dimethylpyrazol-5-yl)-3-ethylsulfanylpropan-2-ol
CID 65857205
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65857271
1-(4-Bromo-1,3-dimethylpyrazol-5-yl)-3-propylsulfanylpropan-2-ol
CID 65857406

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol (CID 66102925) is 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol is CCc1nn(CC)c(CSCC(C)CO)c1Br.
What is the InChIKey of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol?
The InChIKey is IRXHXGWLCPDBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2OS/c1-4-10-12(13)11(15(5-2)14-10)8-17-7-9(3)6-16/h9,16H,4-8H2,1-3H3.
What are the key properties of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol?
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol has a molecular weight of 321.28 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 66102925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).