5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole

C12H19BrClN3 — CID 80690615

IUPAC5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CN2CCC(CBr)C2)c1Cl
InChIInChI=1S/C12H19BrClN3/c1-3-10-12(14)11(16(2)15-10)8-17-5-4-9(6-13)7-17/h9H,3-8H2,1-2H3
InChIKeySESVZWHXNQHNLF-UHFFFAOYSA-N
MW320.66 g/mol
LogP2.85
Rot. Bonds4

About 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole

5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole (PubChem CID 80690615) has the molecular formula C12H19BrClN3 and a molecular weight of 320.66 g/mol. Its IUPAC name is 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole
PubChem CID80690615
Molecular FormulaC12H19BrClN3
Molecular Weight320.66 g/mol
Exact Mass319.05
IUPAC Name5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CN2CCC(CBr)C2)c1Cl
InChIInChI=1S/C12H19BrClN3/c1-3-10-12(14)11(16(2)15-10)8-17-5-4-9(6-13)7-17/h9H,3-8H2,1-2H3
InChIKeySESVZWHXNQHNLF-UHFFFAOYSA-N
XLogP2.85
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 52.85
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-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80680393
3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80679511
3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314492
(3S)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-3-ol
CID 107225981
2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80674648
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 106672188
2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine
CID 102936921
1-[1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]azetidin-3-yl]piperazine
CID 66197341
3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine
CID 80691876
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidin-4-ol
CID 81115995
3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine
CID 80689924
5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-2-methyltetrazole
CID 107054129

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole?
The IUPAC name of 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole (CID 80690615) is 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole?
The canonical SMILES for 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole is CCc1nn(C)c(CN2CCC(CBr)C2)c1Cl.
What is the InChIKey of 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole?
The InChIKey is SESVZWHXNQHNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrClN3/c1-3-10-12(14)11(16(2)15-10)8-17-5-4-9(6-13)7-17/h9H,3-8H2,1-2H3.
What are the key properties of 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole?
5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole has a molecular weight of 320.66 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 80690615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).