1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile

C13H12BrClN4 — CID 65349140

IUPAC1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile
SMILESCC(C)(C)c1nn(-c2ccc(Br)cn2)c(Cl)c1C#N
InChIInChI=1S/C13H12BrClN4/c1-13(2,3)11-9(6-16)12(15)19(18-11)10-5-4-8(14)7-17-10/h4-5,7H,1-3H3
InChIKeyZOUOFSOGDWFIHU-UHFFFAOYSA-N
MW339.62 g/mol
LogP3.85
Rot. Bonds1

About 1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile

1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile (PubChem CID 65349140) has the molecular formula C13H12BrClN4 and a molecular weight of 339.62 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile
PubChem CID65349140
Molecular FormulaC13H12BrClN4
Molecular Weight339.62 g/mol
Exact Mass337.99
IUPAC Name1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile
SMILESCC(C)(C)c1nn(-c2ccc(Br)cn2)c(Cl)c1C#N
InChIInChI=1S/C13H12BrClN4/c1-13(2,3)11-9(6-16)12(15)19(18-11)10-5-4-8(14)7-17-10/h4-5,7H,1-3H3
InChIKeyZOUOFSOGDWFIHU-UHFFFAOYSA-N
XLogP3.85
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.62
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile (CID 65349140) is 1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile is CC(C)(C)c1nn(-c2ccc(Br)cn2)c(Cl)c1C#N.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile?
The InChIKey is ZOUOFSOGDWFIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4/c1-13(2,3)11-9(6-16)12(15)19(18-11)10-5-4-8(14)7-17-10/h4-5,7H,1-3H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile?
1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile has a molecular weight of 339.62 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-tert-butyl-5-chloropyrazole-4-carbonitrile is sourced from PubChem (CID 65349140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).