4-bromo-5-(oxan-4-ylmethyl)-1-propylpyrazole-3-carbonitrile

C13H18BrN3O — CID 67158352

IUPAC4-bromo-5-(oxan-4-ylmethyl)-1-propylpyrazole-3-carbonitrile
SMILESCCCn1nc(C#N)c(Br)c1CC1CCOCC1
InChIInChI=1S/C13H18BrN3O/c1-2-5-17-12(13(14)11(9-15)16-17)8-10-3-6-18-7-4-10/h10H,2-8H2,1H3
InChIKeyUDWMHPUDJAXDRP-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.90
Rot. Bonds4

About 4-bromo-5-(oxan-4-ylmethyl)-1-propylpyrazole-3-carbonitrile

4-bromo-5-(oxan-4-ylmethyl)-1-propylpyrazole-3-carbonitrile (PubChem CID 67158352) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-bromo-5-(oxan-4-ylmethyl)-1-propylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-(oxan-4-ylmethyl)-1-propylpyrazole-3-carbonitrile
PubChem CID67158352
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name4-bromo-5-(oxan-4-ylmethyl)-1-propylpyrazole-3-carbonitrile
SMILESCCCn1nc(C#N)c(Br)c1CC1CCOCC1
InChIInChI=1S/C13H18BrN3O/c1-2-5-17-12(13(14)11(9-15)16-17)8-10-3-6-18-7-4-10/h10H,2-8H2,1H3
InChIKeyUDWMHPUDJAXDRP-UHFFFAOYSA-N
XLogP2.90
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(oxan-4-ylmethyl)-1-propylpyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-5-(oxan-4-ylmethyl)-1-propylpyrazole-3-carbonitrile (CID 67158352) is 4-bromo-5-(oxan-4-ylmethyl)-1-propylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-(oxan-4-ylmethyl)-1-propylpyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-(oxan-4-ylmethyl)-1-propylpyrazole-3-carbonitrile is CCCn1nc(C#N)c(Br)c1CC1CCOCC1.
What is the InChIKey of 4-bromo-5-(oxan-4-ylmethyl)-1-propylpyrazole-3-carbonitrile?
The InChIKey is UDWMHPUDJAXDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-2-5-17-12(13(14)11(9-15)16-17)8-10-3-6-18-7-4-10/h10H,2-8H2,1H3.
What are the key properties of 4-bromo-5-(oxan-4-ylmethyl)-1-propylpyrazole-3-carbonitrile?
4-bromo-5-(oxan-4-ylmethyl)-1-propylpyrazole-3-carbonitrile has a molecular weight of 312.21 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(oxan-4-ylmethyl)-1-propylpyrazole-3-carbonitrile is sourced from PubChem (CID 67158352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).