5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile

C13H12BrN3O — CID 114891073

IUPAC5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile
SMILESCc1nn(C)c(C)c1Oc1ccc(Br)cc1C#N
InChIInChI=1S/C13H12BrN3O/c1-8-13(9(2)17(3)16-8)18-12-5-4-11(14)6-10(12)7-15/h4-6H,1-3H3
InChIKeyNQURHIWOCMUEMC-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.46
Rot. Bonds2

About 5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile

5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile (PubChem CID 114891073) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile
PubChem CID114891073
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile
SMILESCc1nn(C)c(C)c1Oc1ccc(Br)cc1C#N
InChIInChI=1S/C13H12BrN3O/c1-8-13(9(2)17(3)16-8)18-12-5-4-11(14)6-10(12)7-15/h4-6H,1-3H3
InChIKeyNQURHIWOCMUEMC-UHFFFAOYSA-N
XLogP3.46
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile
CID 81305880
5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile
CID 114891082
1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone
CID 82972535
5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 114891101
4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 114901997
(1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine
CID 79012176
2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile
CID 114017421
5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
CID 114891091
3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile
CID 114891094
2-chloro-6-(1,3,5-trimethylpyrazol-4-yl)oxypyridine-4-carbonitrile
CID 83072758
5-bromo-2-(2-bromo-4-methoxyphenoxy)benzonitrile
CID 114891095
4,5-dimethoxy-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 83008583

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile?
The IUPAC name of 5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile (CID 114891073) is 5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile.
What is the SMILES notation for 5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile?
The canonical SMILES for 5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile is Cc1nn(C)c(C)c1Oc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile?
The InChIKey is NQURHIWOCMUEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-8-13(9(2)17(3)16-8)18-12-5-4-11(14)6-10(12)7-15/h4-6H,1-3H3.
What are the key properties of 5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile?
5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile has a molecular weight of 306.16 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile is sourced from PubChem (CID 114891073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).