5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole

C10H16BrN3 — CID 80676862

IUPAC5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
SMILESCc1cc(CN2CCC(Br)C2)n(C)n1
InChIInChI=1S/C10H16BrN3/c1-8-5-10(13(2)12-8)7-14-4-3-9(11)6-14/h5,9H,3-4,6-7H2,1-2H3
InChIKeyVSPCEVRLGQKJCS-UHFFFAOYSA-N
MW258.16 g/mol
LogP1.70
Rot. Bonds2

About 5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole

5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole (PubChem CID 80676862) has the molecular formula C10H16BrN3 and a molecular weight of 258.16 g/mol. Its IUPAC name is 5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
PubChem CID80676862
Molecular FormulaC10H16BrN3
Molecular Weight258.16 g/mol
Exact Mass257.05
IUPAC Name5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
SMILESCc1cc(CN2CCC(Br)C2)n(C)n1
InChIInChI=1S/C10H16BrN3/c1-8-5-10(13(2)12-8)7-14-4-3-9(11)6-14/h5,9H,3-4,6-7H2,1-2H3
InChIKeyVSPCEVRLGQKJCS-UHFFFAOYSA-N
XLogP1.70
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 51.70
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

3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine
CID 80679515
5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
CID 114800374
(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 79419332
N-(cyclopropylmethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-amine
CID 115307348
(3R)-1-[(3-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 131002740
1-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperidin-3-amine
CID 79992666
3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid
CID 81046459
2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane
CID 116638368
4-[(2,5-dimethylpyrazol-3-yl)methyl]morpholine-2-carboximidamide
CID 79675684
(3R)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-amine
CID 115301883
N-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide
CID 91921000
5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
CID 80690501

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole?
The IUPAC name of 5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole (CID 80676862) is 5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole is Cc1cc(CN2CCC(Br)C2)n(C)n1.
What is the InChIKey of 5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole?
The InChIKey is VSPCEVRLGQKJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3/c1-8-5-10(13(2)12-8)7-14-4-3-9(11)6-14/h5,9H,3-4,6-7H2,1-2H3.
What are the key properties of 5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole?
5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole has a molecular weight of 258.16 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 80676862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).