4-bromo-1-(2-methoxyethyl)-5-(oxan-4-ylmethyl)pyrazole-3-carbonitrile

C13H18BrN3O2 — CID 67157670

IUPAC4-bromo-1-(2-methoxyethyl)-5-(oxan-4-ylmethyl)pyrazole-3-carbonitrile
SMILESCOCCn1nc(C#N)c(Br)c1CC1CCOCC1
InChIInChI=1S/C13H18BrN3O2/c1-18-7-4-17-12(13(14)11(9-15)16-17)8-10-2-5-19-6-3-10/h10H,2-8H2,1H3
InChIKeyBOZVULHYPSHSDI-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.13
Rot. Bonds5

About 4-bromo-1-(2-methoxyethyl)-5-(oxan-4-ylmethyl)pyrazole-3-carbonitrile

4-bromo-1-(2-methoxyethyl)-5-(oxan-4-ylmethyl)pyrazole-3-carbonitrile (PubChem CID 67157670) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-bromo-1-(2-methoxyethyl)-5-(oxan-4-ylmethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-(2-methoxyethyl)-5-(oxan-4-ylmethyl)pyrazole-3-carbonitrile
PubChem CID67157670
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name4-bromo-1-(2-methoxyethyl)-5-(oxan-4-ylmethyl)pyrazole-3-carbonitrile
SMILESCOCCn1nc(C#N)c(Br)c1CC1CCOCC1
InChIInChI=1S/C13H18BrN3O2/c1-18-7-4-17-12(13(14)11(9-15)16-17)8-10-2-5-19-6-3-10/h10H,2-8H2,1H3
InChIKeyBOZVULHYPSHSDI-UHFFFAOYSA-N
XLogP2.13
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-methoxyethyl)-5-(oxan-4-ylmethyl)pyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-1-(2-methoxyethyl)-5-(oxan-4-ylmethyl)pyrazole-3-carbonitrile (CID 67157670) is 4-bromo-1-(2-methoxyethyl)-5-(oxan-4-ylmethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1-(2-methoxyethyl)-5-(oxan-4-ylmethyl)pyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-1-(2-methoxyethyl)-5-(oxan-4-ylmethyl)pyrazole-3-carbonitrile is COCCn1nc(C#N)c(Br)c1CC1CCOCC1.
What is the InChIKey of 4-bromo-1-(2-methoxyethyl)-5-(oxan-4-ylmethyl)pyrazole-3-carbonitrile?
The InChIKey is BOZVULHYPSHSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-18-7-4-17-12(13(14)11(9-15)16-17)8-10-2-5-19-6-3-10/h10H,2-8H2,1H3.
What are the key properties of 4-bromo-1-(2-methoxyethyl)-5-(oxan-4-ylmethyl)pyrazole-3-carbonitrile?
4-bromo-1-(2-methoxyethyl)-5-(oxan-4-ylmethyl)pyrazole-3-carbonitrile has a molecular weight of 328.21 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-methoxyethyl)-5-(oxan-4-ylmethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 67157670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).