5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile

C15H15BrN4 — CID 82708654

IUPAC5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile
SMILESCn1ncc2c1CCCC2Nc1ccc(Br)cc1C#N
InChIInChI=1S/C15H15BrN4/c1-20-15-4-2-3-14(12(15)9-18-20)19-13-6-5-11(16)7-10(13)8-17/h5-7,9,14,19H,2-4H2,1H3
InChIKeyRNOWMOYAVAOAKS-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.54
Rot. Bonds2

About 5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile

5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile (PubChem CID 82708654) has the molecular formula C15H15BrN4 and a molecular weight of 331.22 g/mol. Its IUPAC name is 5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile
PubChem CID82708654
Molecular FormulaC15H15BrN4
Molecular Weight331.22 g/mol
Exact Mass330.05
IUPAC Name5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile
SMILESCn1ncc2c1CCCC2Nc1ccc(Br)cc1C#N
InChIInChI=1S/C15H15BrN4/c1-20-15-4-2-3-14(12(15)9-18-20)19-13-6-5-11(16)7-10(13)8-17/h5-7,9,14,19H,2-4H2,1H3
InChIKeyRNOWMOYAVAOAKS-UHFFFAOYSA-N
XLogP3.54
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromo-4-fluorophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254693
3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile
CID 107466622
1-methyl-N-(2-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 43719996
N-(2,4-difluorophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254589
N-(4-chloro-2-fluorophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43716682
N-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254701
N-(2-chlorophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254584
2-amino-4-bromo-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)benzamide
CID 79704714
1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone
CID 32874382
N-[(4-bromophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43435391
1-methyl-N-(4-methyl-3-pyridinyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 63329281
5-bromo-2-fluoro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)benzamide
CID 43063208

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile?
The IUPAC name of 5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile (CID 82708654) is 5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile is Cn1ncc2c1CCCC2Nc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile?
The InChIKey is RNOWMOYAVAOAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4/c1-20-15-4-2-3-14(12(15)9-18-20)19-13-6-5-11(16)7-10(13)8-17/h5-7,9,14,19H,2-4H2,1H3.
What are the key properties of 5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile?
5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile has a molecular weight of 331.22 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 82708654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).