1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol

C14H17BrN2OS — CID 103008240

IUPAC1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol
SMILESCn1cc(CCC(O)CSc2ccc(Br)cc2)cn1
InChIInChI=1S/C14H17BrN2OS/c1-17-9-11(8-16-17)2-5-13(18)10-19-14-6-3-12(15)4-7-14/h3-4,6-9,13,18H,2,5,10H2,1H3
InChIKeyWFHNTLICDKZPEQ-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.27
Rot. Bonds6

About 1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol

1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol (PubChem CID 103008240) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol
PubChem CID103008240
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol
SMILESCn1cc(CCC(O)CSc2ccc(Br)cc2)cn1
InChIInChI=1S/C14H17BrN2OS/c1-17-9-11(8-16-17)2-5-13(18)10-19-14-6-3-12(15)4-7-14/h3-4,6-9,13,18H,2,5,10H2,1H3
InChIKeyWFHNTLICDKZPEQ-UHFFFAOYSA-N
XLogP3.27
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)sulfanyl-3-(1-ethylpyrazol-4-yl)propan-2-ol
CID 66055086
N-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103010863
[2-(4-bromophenyl)sulfanyl-1-(1-methylpyrazol-4-yl)ethyl]hydrazine
CID 105235895
1-cyclopropyl-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103008389
6-chloro-1-(1-methylpyrazol-4-yl)hexan-3-ol
CID 103008236
1-(1-methylpyrazol-4-yl)tetradecan-3-ol
CID 103027779
1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006091
3-(1-methylpyrazol-4-yl)-1-(4-methylsulfanylphenyl)propan-1-amine
CID 103030188
1-(5-bromofuran-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103005951
1-(2,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103027828
1-(4-bromophenyl)sulfanylundecan-2-ol
CID 66054287
4-(1-methylpyrazol-4-yl)-1-thiophen-3-ylbutan-2-ol
CID 103027778

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol (CID 103008240) is 1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol is Cn1cc(CCC(O)CSc2ccc(Br)cc2)cn1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol?
The InChIKey is WFHNTLICDKZPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-17-9-11(8-16-17)2-5-13(18)10-19-14-6-3-12(15)4-7-14/h3-4,6-9,13,18H,2,5,10H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol?
1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol has a molecular weight of 341.27 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol is sourced from PubChem (CID 103008240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).