2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile

C16H11BrN4O — CID 86725536

IUPAC2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-n2nccc2OCc2cccc(Br)c2)c1
InChIInChI=1S/C16H11BrN4O/c17-14-3-1-2-13(8-14)11-22-16-5-7-20-21(16)15-9-12(10-18)4-6-19-15/h1-9H,11H2
InChIKeyPETBXDODZPJDEF-UHFFFAOYSA-N
MW355.20 g/mol
LogP3.48
Rot. Bonds4

About 2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile

2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile (PubChem CID 86725536) has the molecular formula C16H11BrN4O and a molecular weight of 355.20 g/mol. Its IUPAC name is 2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
PubChem CID86725536
Molecular FormulaC16H11BrN4O
Molecular Weight355.20 g/mol
Exact Mass354.01
IUPAC Name2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-n2nccc2OCc2cccc(Br)c2)c1
InChIInChI=1S/C16H11BrN4O/c17-14-3-1-2-13(8-14)11-22-16-5-7-20-21(16)15-9-12(10-18)4-6-19-15/h1-9H,11H2
InChIKeyPETBXDODZPJDEF-UHFFFAOYSA-N
XLogP3.48
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile (CID 86725536) is 2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(-n2nccc2OCc2cccc(Br)c2)c1.
What is the InChIKey of 2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile?
The InChIKey is PETBXDODZPJDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4O/c17-14-3-1-2-13(8-14)11-22-16-5-7-20-21(16)15-9-12(10-18)4-6-19-15/h1-9H,11H2.
What are the key properties of 2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile?
2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile has a molecular weight of 355.20 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 86725536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).