1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine

C20H27N3O — CID 45222375

IUPAC1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine
SMILESCc1cc(C)cc(-n2ncc3c2CCCC3NC2CCOCC2)c1
InChIInChI=1S/C20H27N3O/c1-14-10-15(2)12-17(11-14)23-20-5-3-4-19(18(20)13-21-23)22-16-6-8-24-9-7-16/h10-13,16,19,22H,3-9H2,1-2H3
InChIKeyQQLIGIIHYNBUBR-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.64
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine

1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 45222375) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID45222375
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine
SMILESCc1cc(C)cc(-n2ncc3c2CCCC3NC2CCOCC2)c1
InChIInChI=1S/C20H27N3O/c1-14-10-15(2)12-17(11-14)23-20-5-3-4-19(18(20)13-21-23)22-16-6-8-24-9-7-16/h10-13,16,19,22H,3-9H2,1-2H3
InChIKeyQQLIGIIHYNBUBR-UHFFFAOYSA-N
XLogP3.64
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of 1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine (CID 45222375) is 1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine is Cc1cc(C)cc(-n2ncc3c2CCCC3NC2CCOCC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is QQLIGIIHYNBUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-14-10-15(2)12-17(11-14)23-20-5-3-4-19(18(20)13-21-23)22-16-6-8-24-9-7-16/h10-13,16,19,22H,3-9H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine?
1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 325.46 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 45222375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).