4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole

C11H18BrN3 — CID 130948647

IUPAC4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole
SMILESCC1C(CBr)CCN1Cc1cnn(C)c1
InChIInChI=1S/C11H18BrN3/c1-9-11(5-12)3-4-15(9)8-10-6-13-14(2)7-10/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyHOCUBHFNIUQTEN-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.03
Rot. Bonds3

About 4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole

4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole (PubChem CID 130948647) has the molecular formula C11H18BrN3 and a molecular weight of 272.19 g/mol. Its IUPAC name is 4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole
PubChem CID130948647
Molecular FormulaC11H18BrN3
Molecular Weight272.19 g/mol
Exact Mass271.07
IUPAC Name4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole
SMILESCC1C(CBr)CCN1Cc1cnn(C)c1
InChIInChI=1S/C11H18BrN3/c1-9-11(5-12)3-4-15(9)8-10-6-13-14(2)7-10/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyHOCUBHFNIUQTEN-UHFFFAOYSA-N
XLogP2.03
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.03
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

4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 80680049
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124816025
tert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 97337224
(3aR,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125188104
[1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]methanol
CID 60685295
(3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125256262
(2R,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 124814278
[6-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanamine
CID 62126736
(2S,3S)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 97384267
[4-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanamine
CID 114959813
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98777204

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole (CID 130948647) is 4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole is CC1C(CBr)CCN1Cc1cnn(C)c1.
What is the InChIKey of 4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole?
The InChIKey is HOCUBHFNIUQTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3/c1-9-11(5-12)3-4-15(9)8-10-6-13-14(2)7-10/h6-7,9,11H,3-5,8H2,1-2H3.
What are the key properties of 4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole?
4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole has a molecular weight of 272.19 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 130948647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).