2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile

C24H22BBrCl2N6O2 — CID 161148972

IUPAC2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile
SMILESCC1(C)OB(c2ccc3nn(CC#N)cc3c2Cl)OC1(C)C.N#CCn1cc2c(Cl)c(Br)ccc2n1
InChIInChI=1S/C15H17BClN3O2.C9H5BrClN3/c1-14(2)15(3,4)22-16(21-14)11-5-6-12-10(13(11)17)9-20(19-12)8-7-18;10-7-1-2-8-6(9(7)11)5-14(13-8)4-3-12/h5-6,9H,8H2,1-4H3;1-2,5H,4H2
InChIKeyUOKOGQVYVICZDH-UHFFFAOYSA-N
MW588.10 g/mol
LogP5.49
Rot. Bonds3

About 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile

2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile (PubChem CID 161148972) has the molecular formula C24H22BBrCl2N6O2 and a molecular weight of 588.10 g/mol. Its IUPAC name is 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile
PubChem CID161148972
Molecular FormulaC24H22BBrCl2N6O2
Molecular Weight588.10 g/mol
Exact Mass586.05
IUPAC Name2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile
SMILESCC1(C)OB(c2ccc3nn(CC#N)cc3c2Cl)OC1(C)C.N#CCn1cc2c(Cl)c(Br)ccc2n1
InChIInChI=1S/C15H17BClN3O2.C9H5BrClN3/c1-14(2)15(3,4)22-16(21-14)11-5-6-12-10(13(11)17)9-20(19-12)8-7-18;10-7-1-2-8-6(9(7)11)5-14(13-8)4-3-12/h5-6,9H,8H2,1-4H3;1-2,5H,4H2
InChIKeyUOKOGQVYVICZDH-UHFFFAOYSA-N
XLogP5.49
TPSA101.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.10
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-4-chloro-2-ethyl-2H-indazole
CID 146307837
1-(5-Bromo-4-chloro-2H-indazol-2-yl)-2-methylpropan-2-ol
CID 146307891
2-(5-Bromo-4-chloroindazol-2-yl)acetonitrile
CID 148573911
1-Methyl-3-(1-methylpyrazol-4-yl)-5-(3,3,4,4-tetramethyl-1lambda3,2,5-bromadioxolan-1-yl)indazole
CID 148891461
4-Chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 150248816
2-[4-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile
CID 150340844
5-Bromo-4-chloro-2-[(1-methylpyrazol-3-yl)methyl]indazole
CID 150972694
2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole
CID 157162507
5-bromo-4-chloro-2-ethylindazole;5-bromo-4-chloro-1H-indazole
CID 157343017
5-Bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid
CID 157380115
5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-[(1-methylpyrazol-3-yl)methyl]indazole
CID 157435274
5-Bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1,1-dichloroethane;methane;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157681980

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile?
The IUPAC name of 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile (CID 161148972) is 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile.
What is the SMILES notation for 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile?
The canonical SMILES for 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile is CC1(C)OB(c2ccc3nn(CC#N)cc3c2Cl)OC1(C)C.N#CCn1cc2c(Cl)c(Br)ccc2n1.
What is the InChIKey of 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile?
The InChIKey is UOKOGQVYVICZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BClN3O2.C9H5BrClN3/c1-14(2)15(3,4)22-16(21-14)11-5-6-12-10(13(11)17)9-20(19-12)8-7-18;10-7-1-2-8-6(9(7)11)5-14(13-8)4-3-12/h5-6,9H,8H2,1-4H3;1-2,5H,4H2.
What are the key properties of 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile?
2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile has a molecular weight of 588.10 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile is sourced from PubChem (CID 161148972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).