1-(5-bromo-4-methylthiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol

C12H15BrN2OS — CID 103027876

IUPAC1-(5-bromo-4-methylthiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
SMILESCc1cc(C(O)CCc2cnn(C)c2)sc1Br
InChIInChI=1S/C12H15BrN2OS/c1-8-5-11(17-12(8)13)10(16)4-3-9-6-14-15(2)7-9/h5-7,10,16H,3-4H2,1-2H3
InChIKeyOURPHCQSFGKVKO-UHFFFAOYSA-N
MW315.24 g/mol
LogP3.22
Rot. Bonds4

About 1-(5-bromo-4-methylthiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol

1-(5-bromo-4-methylthiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol (PubChem CID 103027876) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
PubChem CID103027876
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
SMILESCc1cc(C(O)CCc2cnn(C)c2)sc1Br
InChIInChI=1S/C12H15BrN2OS/c1-8-5-11(17-12(8)13)10(16)4-3-9-6-14-15(2)7-9/h5-7,10,16H,3-4H2,1-2H3
InChIKeyOURPHCQSFGKVKO-UHFFFAOYSA-N
XLogP3.22
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol (CID 103027876) is 1-(5-bromo-4-methylthiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol is Cc1cc(C(O)CCc2cnn(C)c2)sc1Br.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
The InChIKey is OURPHCQSFGKVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-8-5-11(17-12(8)13)10(16)4-3-9-6-14-15(2)7-9/h5-7,10,16H,3-4H2,1-2H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
1-(5-bromo-4-methylthiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol has a molecular weight of 315.24 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol is sourced from PubChem (CID 103027876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).