5-[(5-bromo-1,3-thiazol-4-yl)-hydroxymethyl]-1-methylpyrazole-3-carbonitrile

C9H7BrN4OS — CID 166559943

IUPAC5-[(5-bromo-1,3-thiazol-4-yl)-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1nc(C#N)cc1C(O)c1ncsc1Br
InChIInChI=1S/C9H7BrN4OS/c1-14-6(2-5(3-11)13-14)8(15)7-9(10)16-4-12-7/h2,4,8,15H,1H3
InChIKeyVNYDCHVTOULHPA-UHFFFAOYSA-N
MW299.15 g/mol
LogP1.59
Rot. Bonds2

About 5-[(5-bromo-1,3-thiazol-4-yl)-hydroxymethyl]-1-methylpyrazole-3-carbonitrile

5-[(5-bromo-1,3-thiazol-4-yl)-hydroxymethyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 166559943) has the molecular formula C9H7BrN4OS and a molecular weight of 299.15 g/mol. Its IUPAC name is 5-[(5-bromo-1,3-thiazol-4-yl)-hydroxymethyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[(5-bromo-1,3-thiazol-4-yl)-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
PubChem CID166559943
Molecular FormulaC9H7BrN4OS
Molecular Weight299.15 g/mol
Exact Mass297.95
IUPAC Name5-[(5-bromo-1,3-thiazol-4-yl)-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1nc(C#N)cc1C(O)c1ncsc1Br
InChIInChI=1S/C9H7BrN4OS/c1-14-6(2-5(3-11)13-14)8(15)7-9(10)16-4-12-7/h2,4,8,15H,1H3
InChIKeyVNYDCHVTOULHPA-UHFFFAOYSA-N
XLogP1.59
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-1,3-thiazol-4-yl)-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[(5-bromo-1,3-thiazol-4-yl)-hydroxymethyl]-1-methylpyrazole-3-carbonitrile (CID 166559943) is 5-[(5-bromo-1,3-thiazol-4-yl)-hydroxymethyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[(5-bromo-1,3-thiazol-4-yl)-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[(5-bromo-1,3-thiazol-4-yl)-hydroxymethyl]-1-methylpyrazole-3-carbonitrile is Cn1nc(C#N)cc1C(O)c1ncsc1Br.
What is the InChIKey of 5-[(5-bromo-1,3-thiazol-4-yl)-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is VNYDCHVTOULHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4OS/c1-14-6(2-5(3-11)13-14)8(15)7-9(10)16-4-12-7/h2,4,8,15H,1H3.
What are the key properties of 5-[(5-bromo-1,3-thiazol-4-yl)-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
5-[(5-bromo-1,3-thiazol-4-yl)-hydroxymethyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 299.15 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-1,3-thiazol-4-yl)-hydroxymethyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 166559943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).