4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile

C15H17BrN4 — CID 107797835

IUPAC4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
SMILESCCC(C)n1ccc(CNc2cc(Br)ccc2C#N)n1
InChIInChI=1S/C15H17BrN4/c1-3-11(2)20-7-6-14(19-20)10-18-15-8-13(16)5-4-12(15)9-17/h4-8,11,18H,3,10H2,1-2H3
InChIKeyTUIIQACKLBOIDN-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.10
Rot. Bonds5

About 4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile

4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile (PubChem CID 107797835) has the molecular formula C15H17BrN4 and a molecular weight of 333.23 g/mol. Its IUPAC name is 4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
PubChem CID107797835
Molecular FormulaC15H17BrN4
Molecular Weight333.23 g/mol
Exact Mass332.06
IUPAC Name4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
SMILESCCC(C)n1ccc(CNc2cc(Br)ccc2C#N)n1
InChIInChI=1S/C15H17BrN4/c1-3-11(2)20-7-6-14(19-20)10-18-15-8-13(16)5-4-12(15)9-17/h4-8,11,18H,3,10H2,1-2H3
InChIKeyTUIIQACKLBOIDN-UHFFFAOYSA-N
XLogP4.10
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 82708355
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline
CID 81292942
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline
CID 64799684
2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline
CID 64801409
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721
5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64800296
4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile
CID 107797406
4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 114170832
(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 81359149
4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
CID 103461745
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline
CID 64801085

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile (CID 107797835) is 4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile is CCC(C)n1ccc(CNc2cc(Br)ccc2C#N)n1.
What is the InChIKey of 4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile?
The InChIKey is TUIIQACKLBOIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4/c1-3-11(2)20-7-6-14(19-20)10-18-15-8-13(16)5-4-12(15)9-17/h4-8,11,18H,3,10H2,1-2H3.
What are the key properties of 4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile?
4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile has a molecular weight of 333.23 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 107797835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).