2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile

C12H11BrN4 — CID 107276357

IUPAC2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
SMILESCn1nccc1CNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C12H11BrN4/c1-17-11(4-5-16-17)8-15-10-3-2-9(7-14)12(13)6-10/h2-6,15H,8H2,1H3
InChIKeyDKSHKMHQCNVJHJ-UHFFFAOYSA-N
MW291.15 g/mol
LogP2.67
Rot. Bonds3

About 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile

2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile (PubChem CID 107276357) has the molecular formula C12H11BrN4 and a molecular weight of 291.15 g/mol. Its IUPAC name is 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
PubChem CID107276357
Molecular FormulaC12H11BrN4
Molecular Weight291.15 g/mol
Exact Mass290.02
IUPAC Name2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
SMILESCn1nccc1CNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C12H11BrN4/c1-17-11(4-5-16-17)8-15-10-3-2-9(7-14)12(13)6-10/h2-6,15H,8H2,1H3
InChIKeyDKSHKMHQCNVJHJ-UHFFFAOYSA-N
XLogP2.67
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-methylpyrazol-3-yl)ethylamino]benzene-1,2-dicarbonitrile
CID 107789369
2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 107277802
3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 43722901
3,5-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 19619241
2-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 43433440
2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 107933811
3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 19619255
2-methyl-5-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide
CID 43663260
N-[(2-methylpyrazol-3-yl)methyl]pyridin-4-amine
CID 63302069
2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 107276228
4-bromo-2,6-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 54863710
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile (CID 107276357) is 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile is Cn1nccc1CNc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile?
The InChIKey is DKSHKMHQCNVJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4/c1-17-11(4-5-16-17)8-15-10-3-2-9(7-14)12(13)6-10/h2-6,15H,8H2,1H3.
What are the key properties of 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile?
2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile has a molecular weight of 291.15 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 107276357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).