3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol

C15H25BrN2OS — CID 79946645

IUPAC3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol
SMILESCCc1nn(CC)c(CC2(O)CSCC(C)(C)C2)c1Br
InChIInChI=1S/C15H25BrN2OS/c1-5-11-13(16)12(18(6-2)17-11)7-15(19)8-14(3,4)9-20-10-15/h19H,5-10H2,1-4H3
InChIKeyBNZYCEIZTYURTH-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.66
Rot. Bonds4

About 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol

3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol (PubChem CID 79946645) has the molecular formula C15H25BrN2OS and a molecular weight of 361.35 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol
PubChem CID79946645
Molecular FormulaC15H25BrN2OS
Molecular Weight361.35 g/mol
Exact Mass360.09
IUPAC Name3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol
SMILESCCc1nn(CC)c(CC2(O)CSCC(C)(C)C2)c1Br
InChIInChI=1S/C15H25BrN2OS/c1-5-11-13(16)12(18(6-2)17-11)7-15(19)8-14(3,4)9-20-10-15/h19H,5-10H2,1-4H3
InChIKeyBNZYCEIZTYURTH-UHFFFAOYSA-N
XLogP3.66
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 80692467
3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol
CID 79947093
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
CID 106797179
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol
CID 107449696
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine
CID 80603664
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol
CID 105109515
N-[[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66024898
[2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(1-methylcyclopropyl)ethyl]hydrazine
CID 105253505
4-bromo-5-[(2-cyclopropylpyrrolidin-2-yl)methyl]-1,3-diethylpyrazole
CID 66466489
4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole
CID 83066068
4-bromo-5-[(4-bromothiolan-3-yl)methyl]-1,3-diethylpyrazole
CID 83190531
3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol
CID 83173181

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol?
The IUPAC name of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol (CID 79946645) is 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol is CCc1nn(CC)c(CC2(O)CSCC(C)(C)C2)c1Br.
What is the InChIKey of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol?
The InChIKey is BNZYCEIZTYURTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2OS/c1-5-11-13(16)12(18(6-2)17-11)7-15(19)8-14(3,4)9-20-10-15/h19H,5-10H2,1-4H3.
What are the key properties of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol?
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol has a molecular weight of 361.35 g/mol, XLogP of 3.66, 4 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)methyl]-5,5-dimethylthian-3-ol is sourced from PubChem (CID 79946645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).