3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile

C13H16BrN5O2 — CID 166837246

IUPAC3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile
SMILESCCCOCn1nc(C(O)c2cnn(C)c2Br)cc1C#N
InChIInChI=1S/C13H16BrN5O2/c1-3-4-21-8-19-9(6-15)5-11(17-19)12(20)10-7-16-18(2)13(10)14/h5,7,12,20H,3-4,8H2,1-2H3
InChIKeyYDBCVAVOZNRNAH-UHFFFAOYSA-N
MW354.21 g/mol
LogP1.72
Rot. Bonds6

About 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile

3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile (PubChem CID 166837246) has the molecular formula C13H16BrN5O2 and a molecular weight of 354.21 g/mol. Its IUPAC name is 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile
PubChem CID166837246
Molecular FormulaC13H16BrN5O2
Molecular Weight354.21 g/mol
Exact Mass353.05
IUPAC Name3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile
SMILESCCCOCn1nc(C(O)c2cnn(C)c2Br)cc1C#N
InChIInChI=1S/C13H16BrN5O2/c1-3-4-21-8-19-9(6-15)5-11(17-19)12(20)10-7-16-18(2)13(10)14/h5,7,12,20H,3-4,8H2,1-2H3
InChIKeyYDBCVAVOZNRNAH-UHFFFAOYSA-N
XLogP1.72
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile?
The IUPAC name of 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile (CID 166837246) is 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile.
What is the SMILES notation for 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile?
The canonical SMILES for 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile is CCCOCn1nc(C(O)c2cnn(C)c2Br)cc1C#N.
What is the InChIKey of 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile?
The InChIKey is YDBCVAVOZNRNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O2/c1-3-4-21-8-19-9(6-15)5-11(17-19)12(20)10-7-16-18(2)13(10)14/h5,7,12,20H,3-4,8H2,1-2H3.
What are the key properties of 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile?
3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile has a molecular weight of 354.21 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile is sourced from PubChem (CID 166837246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).