5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile

C17H10BrCl2N3 — CID 156783796

IUPAC5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile
SMILESCc1ccc(-c2ccn(-c3c(Cl)cc(Br)cc3Cl)n2)cc1C#N
InChIInChI=1S/C17H10BrCl2N3/c1-10-2-3-11(6-12(10)9-21)16-4-5-23(22-16)17-14(19)7-13(18)8-15(17)20/h2-8H,1H3
InChIKeyMKTCQQHISVMYDC-UHFFFAOYSA-N
MW407.10 g/mol
LogP5.79
Rot. Bonds2

About 5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile

5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile (PubChem CID 156783796) has the molecular formula C17H10BrCl2N3 and a molecular weight of 407.10 g/mol. Its IUPAC name is 5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile
PubChem CID156783796
Molecular FormulaC17H10BrCl2N3
Molecular Weight407.10 g/mol
Exact Mass404.94
IUPAC Name5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile
SMILESCc1ccc(-c2ccn(-c3c(Cl)cc(Br)cc3Cl)n2)cc1C#N
InChIInChI=1S/C17H10BrCl2N3/c1-10-2-3-11(6-12(10)9-21)16-4-5-23(22-16)17-14(19)7-13(18)8-15(17)20/h2-8H,1H3
InChIKeyMKTCQQHISVMYDC-UHFFFAOYSA-N
XLogP5.79
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.10
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile?
The IUPAC name of 5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile (CID 156783796) is 5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile.
What is the SMILES notation for 5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile?
The canonical SMILES for 5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile is Cc1ccc(-c2ccn(-c3c(Cl)cc(Br)cc3Cl)n2)cc1C#N.
What is the InChIKey of 5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile?
The InChIKey is MKTCQQHISVMYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrCl2N3/c1-10-2-3-11(6-12(10)9-21)16-4-5-23(22-16)17-14(19)7-13(18)8-15(17)20/h2-8H,1H3.
What are the key properties of 5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile?
5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile has a molecular weight of 407.10 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile is sourced from PubChem (CID 156783796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).