5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile

C19H14Br2Cl3N5 — CID 157312723

IUPAC5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile
SMILESCn1nc2ccc(Br)c(Cl)c2c1CC#N.Cn1nc2ccc(Br)c(Cl)c2c1CCl
InChIInChI=1S/C10H7BrClN3.C9H7BrCl2N2/c1-15-8(4-5-13)9-7(14-15)3-2-6(11)10(9)12;1-14-7(4-11)8-6(13-14)3-2-5(10)9(8)12/h2-3H,4H2,1H3;2-3H,4H2,1H3
InChIKeyBDFOOJLBUPTCMQ-UHFFFAOYSA-N
MW578.52 g/mol
LogP6.78
Rot. Bonds2

About 5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile

5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile (PubChem CID 157312723) has the molecular formula C19H14Br2Cl3N5 and a molecular weight of 578.52 g/mol. Its IUPAC name is 5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile.

Molecular Properties

Compound Name5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile
PubChem CID157312723
Molecular FormulaC19H14Br2Cl3N5
Molecular Weight578.52 g/mol
Exact Mass574.87
IUPAC Name5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile
SMILESCn1nc2ccc(Br)c(Cl)c2c1CC#N.Cn1nc2ccc(Br)c(Cl)c2c1CCl
InChIInChI=1S/C10H7BrClN3.C9H7BrCl2N2/c1-15-8(4-5-13)9-7(14-15)3-2-6(11)10(9)12;1-14-7(4-11)8-6(13-14)3-2-5(10)9(8)12/h2-3H,4H2,1H3;2-3H,4H2,1H3
InChIKeyBDFOOJLBUPTCMQ-UHFFFAOYSA-N
XLogP6.78
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Bromo-3,4-dichloro-2-(fluoromethyl)indazole
CID 146308000
5-Bromo-4-chloro-3-fluoro-2-methylindazole
CID 164860407
5-Bromo-3,4-dichloro-2-methyl-2H-indazole
CID 146307929
5-Bromo-4-chloro-2,3-dimethyl-indazole
CID 146307932
5-Bromo-4-chloro-2-ethylindazole-3-carbonitrile
CID 149259464
2-(5-Bromo-4-chloro-2-methylindazol-3-yl)acetonitrile
CID 149967533
5-Bromo-4-chloro-3-(chloromethyl)-2-methylindazole
CID 150192586
5-Bromo-4-chloro-2-[(1-methylpyrazol-3-yl)methyl]indazole
CID 150972694
5-Bromo-3,4-dichloro-2-ethylindazole
CID 151669356
5-Bromo-3,4-dichloro-1-methyl-indazole
CID 156475750
5-Bromo-4-chloro-2-methyl-indazole-3-carbonitrile
CID 156674023
2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole
CID 157162507

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile?
The IUPAC name of 5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile (CID 157312723) is 5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile.
What is the SMILES notation for 5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile?
The canonical SMILES for 5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile is Cn1nc2ccc(Br)c(Cl)c2c1CC#N.Cn1nc2ccc(Br)c(Cl)c2c1CCl.
What is the InChIKey of 5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile?
The InChIKey is BDFOOJLBUPTCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClN3.C9H7BrCl2N2/c1-15-8(4-5-13)9-7(14-15)3-2-6(11)10(9)12;1-14-7(4-11)8-6(13-14)3-2-5(10)9(8)12/h2-3H,4H2,1H3;2-3H,4H2,1H3.
What are the key properties of 5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile?
5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile has a molecular weight of 578.52 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-3-(chloromethyl)-2-methylindazole;2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile is sourced from PubChem (CID 157312723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).