5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole

C12H20BrN3 — CID 114800374

IUPAC5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
SMILESCc1cc(CN2CCC(CCBr)C2)n(C)n1
InChIInChI=1S/C12H20BrN3/c1-10-7-12(15(2)14-10)9-16-6-4-11(8-16)3-5-13/h7,11H,3-6,8-9H2,1-2H3
InChIKeyQIHGTDHNYZVNAV-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.34
Rot. Bonds4

About 5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole

5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole (PubChem CID 114800374) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is 5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
PubChem CID114800374
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC Name5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
SMILESCc1cc(CN2CCC(CCBr)C2)n(C)n1
InChIInChI=1S/C12H20BrN3/c1-10-7-12(15(2)14-10)9-16-6-4-11(8-16)3-5-13/h7,11H,3-6,8-9H2,1-2H3
InChIKeyQIHGTDHNYZVNAV-UHFFFAOYSA-N
XLogP2.34
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
CID 80676862
3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine
CID 80679515
(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 79419332
5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
CID 80690501
3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine
CID 102879078
N-(cyclopropylmethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-amine
CID 115307348
2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine
CID 114800491
3-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine
CID 114800338
(3R)-1-[(3-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 131002740
2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane
CID 116638368
1-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperidin-3-amine
CID 79992666
3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80679649

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole?
The IUPAC name of 5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole (CID 114800374) is 5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole is Cc1cc(CN2CCC(CCBr)C2)n(C)n1.
What is the InChIKey of 5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole?
The InChIKey is QIHGTDHNYZVNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-10-7-12(15(2)14-10)9-16-6-4-11(8-16)3-5-13/h7,11H,3-6,8-9H2,1-2H3.
What are the key properties of 5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole?
5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole has a molecular weight of 286.22 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 114800374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).