1-(5-bromo-2H-indazol-3-yl)-1-(5-chloro-2H-indazol-3-yl)-2-methylpentane-1,3-diamine

C20H22BrClN6 — CID 57040462

IUPAC1-(5-bromo-2H-indazol-3-yl)-1-(5-chloro-2H-indazol-3-yl)-2-methylpentane-1,3-diamine
SMILESCCC(N)C(C)C(N)(c1[nH]nc2ccc(Cl)cc12)c1[nH]nc2ccc(Br)cc12
InChIInChI=1S/C20H22BrClN6/c1-3-15(23)10(2)20(24,18-13-8-11(21)4-6-16(13)25-27-18)19-14-9-12(22)5-7-17(14)26-28-19/h4-10,15H,3,23-24H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyBHACSMKARCJXGP-UHFFFAOYSA-N
MW461.80 g/mol
LogP4.43
Rot. Bonds5

About 1-(5-bromo-2H-indazol-3-yl)-1-(5-chloro-2H-indazol-3-yl)-2-methylpentane-1,3-diamine

1-(5-bromo-2H-indazol-3-yl)-1-(5-chloro-2H-indazol-3-yl)-2-methylpentane-1,3-diamine (PubChem CID 57040462) has the molecular formula C20H22BrClN6 and a molecular weight of 461.80 g/mol. Its IUPAC name is 1-(5-bromo-2H-indazol-3-yl)-1-(5-chloro-2H-indazol-3-yl)-2-methylpentane-1,3-diamine.

Molecular Properties

Compound Name1-(5-bromo-2H-indazol-3-yl)-1-(5-chloro-2H-indazol-3-yl)-2-methylpentane-1,3-diamine
PubChem CID57040462
Molecular FormulaC20H22BrClN6
Molecular Weight461.80 g/mol
Exact Mass460.08
IUPAC Name1-(5-bromo-2H-indazol-3-yl)-1-(5-chloro-2H-indazol-3-yl)-2-methylpentane-1,3-diamine
SMILESCCC(N)C(C)C(N)(c1[nH]nc2ccc(Cl)cc12)c1[nH]nc2ccc(Br)cc12
InChIInChI=1S/C20H22BrClN6/c1-3-15(23)10(2)20(24,18-13-8-11(21)4-6-16(13)25-27-18)19-14-9-12(22)5-7-17(14)26-28-19/h4-10,15H,3,23-24H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyBHACSMKARCJXGP-UHFFFAOYSA-N
XLogP4.43
TPSA109.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.80
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-3-(2-chlorophenyl)-1H-indazole
CID 628047
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3-(3-bromophenyl)-5-chloro-1H-indazole
CID 121402595
3-bromo-5-chloro-2H-indazole;5-chloro-3-(3-phenylphenyl)-1H-indazole
CID 157100096
CID 158307351
CID 158307351
3-bromo-5-chloro-2H-indazole;5-chloro-3-naphthalen-1-yl-1H-indazole
CID 158796865
5-bromo-3-chloro-2H-indazole;5-bromo-1H-indazole
CID 159642782
5-bromo-3-methyl-2H-indazole;trimethyl-(3-methyl-2H-indazol-5-yl)stannane
CID 160324759
sodium;3-(azidomethyl)-5-chloro-2H-indazole;5-chloro-3-(chloromethyl)-2H-indazole;methane;azide
CID 160381856

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2H-indazol-3-yl)-1-(5-chloro-2H-indazol-3-yl)-2-methylpentane-1,3-diamine?
The IUPAC name of 1-(5-bromo-2H-indazol-3-yl)-1-(5-chloro-2H-indazol-3-yl)-2-methylpentane-1,3-diamine (CID 57040462) is 1-(5-bromo-2H-indazol-3-yl)-1-(5-chloro-2H-indazol-3-yl)-2-methylpentane-1,3-diamine.
What is the SMILES notation for 1-(5-bromo-2H-indazol-3-yl)-1-(5-chloro-2H-indazol-3-yl)-2-methylpentane-1,3-diamine?
The canonical SMILES for 1-(5-bromo-2H-indazol-3-yl)-1-(5-chloro-2H-indazol-3-yl)-2-methylpentane-1,3-diamine is CCC(N)C(C)C(N)(c1[nH]nc2ccc(Cl)cc12)c1[nH]nc2ccc(Br)cc12.
What is the InChIKey of 1-(5-bromo-2H-indazol-3-yl)-1-(5-chloro-2H-indazol-3-yl)-2-methylpentane-1,3-diamine?
The InChIKey is BHACSMKARCJXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN6/c1-3-15(23)10(2)20(24,18-13-8-11(21)4-6-16(13)25-27-18)19-14-9-12(22)5-7-17(14)26-28-19/h4-10,15H,3,23-24H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 1-(5-bromo-2H-indazol-3-yl)-1-(5-chloro-2H-indazol-3-yl)-2-methylpentane-1,3-diamine?
1-(5-bromo-2H-indazol-3-yl)-1-(5-chloro-2H-indazol-3-yl)-2-methylpentane-1,3-diamine has a molecular weight of 461.80 g/mol, XLogP of 4.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2H-indazol-3-yl)-1-(5-chloro-2H-indazol-3-yl)-2-methylpentane-1,3-diamine is sourced from PubChem (CID 57040462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).