5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile

C11H8BrN3O — CID 114891101

IUPAC5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile
SMILESCn1cc(Oc2ccc(Br)cc2C#N)cn1
InChIInChI=1S/C11H8BrN3O/c1-15-7-10(6-14-15)16-11-3-2-9(12)4-8(11)5-13/h2-4,6-7H,1H3
InChIKeyPRSIRDSPOIYPBB-UHFFFAOYSA-N
MW278.11 g/mol
LogP2.85
Rot. Bonds2

About 5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile

5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile (PubChem CID 114891101) has the molecular formula C11H8BrN3O and a molecular weight of 278.11 g/mol. Its IUPAC name is 5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile
PubChem CID114891101
Molecular FormulaC11H8BrN3O
Molecular Weight278.11 g/mol
Exact Mass276.99
IUPAC Name5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile
SMILESCn1cc(Oc2ccc(Br)cc2C#N)cn1
InChIInChI=1S/C11H8BrN3O/c1-15-7-10(6-14-15)16-11-3-2-9(12)4-8(11)5-13/h2-4,6-7H,1H3
InChIKeyPRSIRDSPOIYPBB-UHFFFAOYSA-N
XLogP2.85
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile
CID 114891103
5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054
4-(3-bromophenoxy)-1-methylpyrazole
CID 115047051
5-bromo-2-(3,5-dichlorophenoxy)benzonitrile
CID 114891024
5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
CID 114891091
5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile
CID 114891082
4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 114905007
5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile
CID 114891073
4-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 83619748
5-bromo-2-(2-bromo-4-methoxyphenoxy)benzonitrile
CID 114891095
5-bromo-2-(3-tert-butylphenoxy)benzonitrile
CID 114891014
5-fluoro-2-(1-propylpyrazol-4-yl)oxybenzonitrile
CID 116801252

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile?
The IUPAC name of 5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile (CID 114891101) is 5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile.
What is the SMILES notation for 5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile?
The canonical SMILES for 5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile is Cn1cc(Oc2ccc(Br)cc2C#N)cn1.
What is the InChIKey of 5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile?
The InChIKey is PRSIRDSPOIYPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O/c1-15-7-10(6-14-15)16-11-3-2-9(12)4-8(11)5-13/h2-4,6-7H,1H3.
What are the key properties of 5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile?
5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile has a molecular weight of 278.11 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile is sourced from PubChem (CID 114891101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).