4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile

C14H14BrN3 — CID 91314075

IUPAC4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile
SMILESCCn1nc(C#N)c(Br)c1CCc1ccccc1
InChIInChI=1S/C14H14BrN3/c1-2-18-13(14(15)12(10-16)17-18)9-8-11-6-4-3-5-7-11/h3-7H,2,8-9H2,1H3
InChIKeyHLLRLQFYGGLTNU-UHFFFAOYSA-N
MW304.19 g/mol
LogP3.32
Rot. Bonds4

About 4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile

4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile (PubChem CID 91314075) has the molecular formula C14H14BrN3 and a molecular weight of 304.19 g/mol. Its IUPAC name is 4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile
PubChem CID91314075
Molecular FormulaC14H14BrN3
Molecular Weight304.19 g/mol
Exact Mass303.04
IUPAC Name4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile
SMILESCCn1nc(C#N)c(Br)c1CCc1ccccc1
InChIInChI=1S/C14H14BrN3/c1-2-18-13(14(15)12(10-16)17-18)9-8-11-6-4-3-5-7-11/h3-7H,2,8-9H2,1H3
InChIKeyHLLRLQFYGGLTNU-UHFFFAOYSA-N
XLogP3.32
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1,5-diethylpyrazole-3-carbonitrile
CID 66958276
5-(2-phenylethyl)-1-propyltriazole-4-carbonitrile
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1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile
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4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile
CID 82591124
5-benzyl-1-heptyltriazole-4-carbonitrile
CID 82208067
5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
CID 82200234
2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine
CID 79025813
benzene;2-phenylethylbenzene
CID 18982764
1-(4-bromo-1-ethylpyrazol-5-yl)-4-phenylbutan-1-ol
CID 67963767
1-(4-bromo-1-ethylpyrazol-5-yl)-3-phenylpropan-1-amine
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CID 82203072

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile (CID 91314075) is 4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile is CCn1nc(C#N)c(Br)c1CCc1ccccc1.
What is the InChIKey of 4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile?
The InChIKey is HLLRLQFYGGLTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3/c1-2-18-13(14(15)12(10-16)17-18)9-8-11-6-4-3-5-7-11/h3-7H,2,8-9H2,1H3.
What are the key properties of 4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile?
4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile has a molecular weight of 304.19 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 91314075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).