3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole

C36H35BrN6 — CID 162069862

IUPAC3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole
SMILESCC1(C)c2ccccc2Nc2cc(-n3cccn3)ccc21.CC1(C)c2ccccc2Nc2cc(Br)ccc21.c1cn[nH]c1
InChIInChI=1S/C18H17N3.C15H14BrN.C3H4N2/c1-18(2)14-6-3-4-7-16(14)20-17-12-13(8-9-15(17)18)21-11-5-10-19-21;1-15(2)11-5-3-4-6-13(11)17-14-9-10(16)7-8-12(14)15;1-2-4-5-3-1/h3-12,20H,1-2H3;3-9,17H,1-2H3;1-3H,(H,4,5)
InChIKeyZAXWTFGFFMKILX-UHFFFAOYSA-N
MW631.62 g/mol
LogP9.50
Rot. Bonds1

About 3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole

3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole (PubChem CID 162069862) has the molecular formula C36H35BrN6 and a molecular weight of 631.62 g/mol. Its IUPAC name is 3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole.

Molecular Properties

Compound Name3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole
PubChem CID162069862
Molecular FormulaC36H35BrN6
Molecular Weight631.62 g/mol
Exact Mass630.21
IUPAC Name3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole
SMILESCC1(C)c2ccccc2Nc2cc(-n3cccn3)ccc21.CC1(C)c2ccccc2Nc2cc(Br)ccc21.c1cn[nH]c1
InChIInChI=1S/C18H17N3.C15H14BrN.C3H4N2/c1-18(2)14-6-3-4-7-16(14)20-17-12-13(8-9-15(17)18)21-11-5-10-19-21;1-15(2)11-5-3-4-6-13(11)17-14-9-10(16)7-8-12(14)15;1-2-4-5-3-1/h3-12,20H,1-2H3;3-9,17H,1-2H3;1-3H,(H,4,5)
InChIKeyZAXWTFGFFMKILX-UHFFFAOYSA-N
XLogP9.50
TPSA70.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.62
LogP ≤ 59.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole with MolForge

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Launch Full Analysis

Related Compounds

7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;methane;N-methylbutan-1-amine;1H-pyrazole;7-pyrazol-1-yl-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine
CID 158608739
7-bromo-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine;N-methylbutan-1-amine;1H-pyrazole;7-pyrazol-1-yl-4-N-(2-pyridazin-3-ylethyl)quinoline-2,4-diamine
CID 167544600

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole?
The IUPAC name of 3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole (CID 162069862) is 3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole.
What is the SMILES notation for 3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole?
The canonical SMILES for 3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole is CC1(C)c2ccccc2Nc2cc(-n3cccn3)ccc21.CC1(C)c2ccccc2Nc2cc(Br)ccc21.c1cn[nH]c1.
What is the InChIKey of 3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole?
The InChIKey is ZAXWTFGFFMKILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3.C15H14BrN.C3H4N2/c1-18(2)14-6-3-4-7-16(14)20-17-12-13(8-9-15(17)18)21-11-5-10-19-21;1-15(2)11-5-3-4-6-13(11)17-14-9-10(16)7-8-12(14)15;1-2-4-5-3-1/h3-12,20H,1-2H3;3-9,17H,1-2H3;1-3H,(H,4,5).
What are the key properties of 3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole?
3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole has a molecular weight of 631.62 g/mol, XLogP of 9.50, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9,9-dimethyl-10H-acridine;9,9-dimethyl-3-pyrazol-1-yl-10H-acridine;1H-pyrazole is sourced from PubChem (CID 162069862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).