3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole

C12H17BrN4 — CID 164718597

IUPAC3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole
SMILESCC(C)Cn1cc(Cc2cn(C)nc2Br)cn1
InChIInChI=1S/C12H17BrN4/c1-9(2)6-17-7-10(5-14-17)4-11-8-16(3)15-12(11)13/h5,7-9H,4,6H2,1-3H3
InChIKeyKODIZSJPHVACPE-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.63
Rot. Bonds4

About 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole

3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole (PubChem CID 164718597) has the molecular formula C12H17BrN4 and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole.

Molecular Properties

Compound Name3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole
PubChem CID164718597
Molecular FormulaC12H17BrN4
Molecular Weight297.20 g/mol
Exact Mass296.06
IUPAC Name3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole
SMILESCC(C)Cn1cc(Cc2cn(C)nc2Br)cn1
InChIInChI=1S/C12H17BrN4/c1-9(2)6-17-7-10(5-14-17)4-11-8-16(3)15-12(11)13/h5,7-9H,4,6H2,1-3H3
InChIKeyKODIZSJPHVACPE-UHFFFAOYSA-N
XLogP2.63
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole?
The IUPAC name of 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole (CID 164718597) is 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole.
What is the SMILES notation for 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole?
The canonical SMILES for 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole is CC(C)Cn1cc(Cc2cn(C)nc2Br)cn1.
What is the InChIKey of 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole?
The InChIKey is KODIZSJPHVACPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4/c1-9(2)6-17-7-10(5-14-17)4-11-8-16(3)15-12(11)13/h5,7-9H,4,6H2,1-3H3.
What are the key properties of 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole?
3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole has a molecular weight of 297.20 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole is sourced from PubChem (CID 164718597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).