3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile

C14H14Br2N4 — CID 107789467

IUPAC3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile
SMILESCCn1nc(C)c(Br)c1CNc1ccc(C#N)cc1Br
InChIInChI=1S/C14H14Br2N4/c1-3-20-13(14(16)9(2)19-20)8-18-12-5-4-10(7-17)6-11(12)15/h4-6,18H,3,8H2,1-2H3
InChIKeyHNPANTXLGQRGFC-UHFFFAOYSA-N
MW398.10 g/mol
LogP4.22
Rot. Bonds4

About 3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile

3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile (PubChem CID 107789467) has the molecular formula C14H14Br2N4 and a molecular weight of 398.10 g/mol. Its IUPAC name is 3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile
PubChem CID107789467
Molecular FormulaC14H14Br2N4
Molecular Weight398.10 g/mol
Exact Mass395.96
IUPAC Name3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile
SMILESCCn1nc(C)c(Br)c1CNc1ccc(C#N)cc1Br
InChIInChI=1S/C14H14Br2N4/c1-3-20-13(14(16)9(2)19-20)8-18-12-5-4-10(7-17)6-11(12)15/h4-6,18H,3,8H2,1-2H3
InChIKeyHNPANTXLGQRGFC-UHFFFAOYSA-N
XLogP4.22
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.10
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
CID 107789985
3-bromo-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylamino]benzonitrile
CID 43786518
3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
CID 107789978
3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile
CID 62473676
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
CID 107598752
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43786547
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 43722901
1-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759550
3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 63443913

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile (CID 107789467) is 3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile is CCn1nc(C)c(Br)c1CNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile?
The InChIKey is HNPANTXLGQRGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N4/c1-3-20-13(14(16)9(2)19-20)8-18-12-5-4-10(7-17)6-11(12)15/h4-6,18H,3,8H2,1-2H3.
What are the key properties of 3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile?
3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile has a molecular weight of 398.10 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 107789467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).