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

C16H18N4O — CID 107466622

IUPAC3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile
SMILESCOc1cccc(C#N)c1NC1CCCc2c1cnn2C
InChIInChI=1S/C16H18N4O/c1-20-14-7-4-6-13(12(14)10-18-20)19-16-11(9-17)5-3-8-15(16)21-2/h3,5,8,10,13,19H,4,6-7H2,1-2H3
InChIKeyBHRKUGJSACLQJX-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.79
Rot. Bonds3

About 3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile

3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile (PubChem CID 107466622) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile
PubChem CID107466622
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile
SMILESCOc1cccc(C#N)c1NC1CCCc2c1cnn2C
InChIInChI=1S/C16H18N4O/c1-20-14-7-4-6-13(12(14)10-18-20)19-16-11(9-17)5-3-8-15(16)21-2/h3,5,8,10,13,19H,4,6-7H2,1-2H3
InChIKeyBHRKUGJSACLQJX-UHFFFAOYSA-N
XLogP2.79
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile
CID 82708654
(4S)-N-[(2-methoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 38060058
(4R)-N-[(2-methoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 38060056
2-[3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]phenoxy]acetonitrile
CID 43721285
2-methoxy-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
CID 43727366
N-(2-ethyl-6-methylphenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 60924897
N-(6-fluoro-2-pyridinyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 113234559
(4S)-N-(4-methoxypyrimidin-2-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 97009703
(4R)-N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 38059936
N-(2-chlorophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254584
N-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254701
3-cyano-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzenesulfonamide
CID 34125604

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile?
The IUPAC name of 3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile (CID 107466622) is 3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile?
The canonical SMILES for 3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile is COc1cccc(C#N)c1NC1CCCc2c1cnn2C.
What is the InChIKey of 3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile?
The InChIKey is BHRKUGJSACLQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-20-14-7-4-6-13(12(14)10-18-20)19-16-11(9-17)5-3-8-15(16)21-2/h3,5,8,10,13,19H,4,6-7H2,1-2H3.
What are the key properties of 3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile?
3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 107466622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).