4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole

C12H20BrN3 — CID 79183615

IUPAC4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CN2CC(C)C(C)C2)c1Br
InChIInChI=1S/C12H20BrN3/c1-8-5-16(6-9(8)2)7-11-12(13)10(3)14-15(11)4/h8-9H,5-7H2,1-4H3
InChIKeyAXAQWJLAGCYHHG-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.58
Rot. Bonds2

About 4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole

4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole (PubChem CID 79183615) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is 4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
PubChem CID79183615
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC Name4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CN2CC(C)C(C)C2)c1Br
InChIInChI=1S/C12H20BrN3/c1-8-5-16(6-9(8)2)7-11-12(13)10(3)14-15(11)4/h8-9H,5-7H2,1-4H3
InChIKeyAXAQWJLAGCYHHG-UHFFFAOYSA-N
XLogP2.58
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine
CID 104960036
3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine
CID 102960670
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpiperidin-4-amine
CID 120839768
1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976270
[(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120846709
4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine
CID 114780668
2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid
CID 79609066
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209408
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943603
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one
CID 104680270
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 83193193
1-[4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 136538406

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole (CID 79183615) is 4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole is Cc1nn(C)c(CN2CC(C)C(C)C2)c1Br.
What is the InChIKey of 4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole?
The InChIKey is AXAQWJLAGCYHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-8-5-16(6-9(8)2)7-11-12(13)10(3)14-15(11)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole?
4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole has a molecular weight of 286.22 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 79183615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).