4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbonitrile

C8H10BrN3 — CID 116858721

IUPAC4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbonitrile
SMILESCC(C)c1c(Br)c(C#N)nn1C
InChIInChI=1S/C8H10BrN3/c1-5(2)8-7(9)6(4-10)11-12(8)3/h5H,1-3H3
InChIKeyUAWMXIIEBUYGLF-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.18
Rot. Bonds1

About 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbonitrile

4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbonitrile (PubChem CID 116858721) has the molecular formula C8H10BrN3 and a molecular weight of 228.09 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbonitrile
PubChem CID116858721
Molecular FormulaC8H10BrN3
Molecular Weight228.09 g/mol
Exact Mass227.01
IUPAC Name4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbonitrile
SMILESCC(C)c1c(Br)c(C#N)nn1C
InChIInChI=1S/C8H10BrN3/c1-5(2)8-7(9)6(4-10)11-12(8)3/h5H,1-3H3
InChIKeyUAWMXIIEBUYGLF-UHFFFAOYSA-N
XLogP2.18
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-dimethyl-5-propan-2-ylpyrazole-4-carbonitrile
CID 58898002
4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid
CID 62269242
3,4-dichloro-1-methyl-5-propan-2-ylpyrazole
CID 20712563
1,4,5-trimethylpyrazole-3-carbonitrile
CID 82651109
ethane;1,4,5-trimethylpyrazole-3-carbonitrile
CID 177367250
2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 20616015
4-bromo-1,5-diethylpyrazole-3-carbonitrile
CID 66958276
4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile
CID 116858812
1-butyl-5-propan-2-yltriazole-4-carbonitrile
CID 69383147
4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide
CID 67157869
4-bromo-6-hydroxy-1-methylindazole-3-carbonitrile
CID 155296242
5-bromo-1-propan-2-ylindazole-3-carbonitrile
CID 166063217

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbonitrile (CID 116858721) is 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbonitrile is CC(C)c1c(Br)c(C#N)nn1C.
What is the InChIKey of 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbonitrile?
The InChIKey is UAWMXIIEBUYGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3/c1-5(2)8-7(9)6(4-10)11-12(8)3/h5H,1-3H3.
What are the key properties of 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbonitrile?
4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbonitrile has a molecular weight of 228.09 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carbonitrile is sourced from PubChem (CID 116858721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).