4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile

C11H12BrN5O — CID 164718810

IUPAC4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile
SMILESCCn1cc(C(O)c2cn(C)nc2Br)c(C#N)n1
InChIInChI=1S/C11H12BrN5O/c1-3-17-6-7(9(4-13)14-17)10(18)8-5-16(2)15-11(8)12/h5-6,10,18H,3H2,1-2H3
InChIKeySXYHGPLEXLOZLY-UHFFFAOYSA-N
MW310.16 g/mol
LogP1.35
Rot. Bonds3

About 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile

4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile (PubChem CID 164718810) has the molecular formula C11H12BrN5O and a molecular weight of 310.16 g/mol. Its IUPAC name is 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile
PubChem CID164718810
Molecular FormulaC11H12BrN5O
Molecular Weight310.16 g/mol
Exact Mass309.02
IUPAC Name4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile
SMILESCCn1cc(C(O)c2cn(C)nc2Br)c(C#N)n1
InChIInChI=1S/C11H12BrN5O/c1-3-17-6-7(9(4-13)14-17)10(18)8-5-16(2)15-11(8)12/h5-6,10,18H,3H2,1-2H3
InChIKeySXYHGPLEXLOZLY-UHFFFAOYSA-N
XLogP1.35
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile?
The IUPAC name of 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile (CID 164718810) is 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile?
The canonical SMILES for 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile is CCn1cc(C(O)c2cn(C)nc2Br)c(C#N)n1.
What is the InChIKey of 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile?
The InChIKey is SXYHGPLEXLOZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O/c1-3-17-6-7(9(4-13)14-17)10(18)8-5-16(2)15-11(8)12/h5-6,10,18H,3H2,1-2H3.
What are the key properties of 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile?
4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile has a molecular weight of 310.16 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile is sourced from PubChem (CID 164718810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).