2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile

C16H23BrN4 — CID 79576357

IUPAC2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile
SMILESCc1nn(CCC2CCCC2(C#N)NC2CC2)c(C)c1Br
InChIInChI=1S/C16H23BrN4/c1-11-15(17)12(2)21(20-11)9-7-13-4-3-8-16(13,10-18)19-14-5-6-14/h13-14,19H,3-9H2,1-2H3
InChIKeyVJUPPCGTTIZLEU-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.47
Rot. Bonds5

About 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile

2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile (PubChem CID 79576357) has the molecular formula C16H23BrN4 and a molecular weight of 351.29 g/mol. Its IUPAC name is 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile
PubChem CID79576357
Molecular FormulaC16H23BrN4
Molecular Weight351.29 g/mol
Exact Mass350.11
IUPAC Name2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile
SMILESCc1nn(CCC2CCCC2(C#N)NC2CC2)c(C)c1Br
InChIInChI=1S/C16H23BrN4/c1-11-15(17)12(2)21(20-11)9-7-13-4-3-8-16(13,10-18)19-14-5-6-14/h13-14,19H,3-9H2,1-2H3
InChIKeyVJUPPCGTTIZLEU-UHFFFAOYSA-N
XLogP3.47
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile (CID 79576357) is 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile is Cc1nn(CCC2CCCC2(C#N)NC2CC2)c(C)c1Br.
What is the InChIKey of 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile?
The InChIKey is VJUPPCGTTIZLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4/c1-11-15(17)12(2)21(20-11)9-7-13-4-3-8-16(13,10-18)19-14-5-6-14/h13-14,19H,3-9H2,1-2H3.
What are the key properties of 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile?
2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile has a molecular weight of 351.29 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79576357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).