5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole

C13H20BrClN2 — CID 116540540

IUPAC5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC2(C)CCC(Br)C2)c1Cl
InChIInChI=1S/C13H20BrClN2/c1-4-10-12(15)11(17(3)16-10)8-13(2)6-5-9(14)7-13/h9H,4-8H2,1-3H3
InChIKeyFXGLSPAMNYMIQW-UHFFFAOYSA-N
MW319.67 g/mol
LogP4.13
Rot. Bonds3

About 5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole

5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole (PubChem CID 116540540) has the molecular formula C13H20BrClN2 and a molecular weight of 319.67 g/mol. Its IUPAC name is 5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole
PubChem CID116540540
Molecular FormulaC13H20BrClN2
Molecular Weight319.67 g/mol
Exact Mass318.05
IUPAC Name5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC2(C)CCC(Br)C2)c1Cl
InChIInChI=1S/C13H20BrClN2/c1-4-10-12(15)11(17(3)16-10)8-13(2)6-5-9(14)7-13/h9H,4-8H2,1-3H3
InChIKeyFXGLSPAMNYMIQW-UHFFFAOYSA-N
XLogP4.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[(3-bromo-1-methylcyclopentyl)methyl]-3-ethyl-1-methylpyrazole
CID 116540741
4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80680393
N-[[1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclopropyl]methyl]cyclopropanamine
CID 66023800
3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-methylcyclopentan-1-amine
CID 116538698
4-chloro-5-[(2-cyclopropylpyrrolidin-2-yl)methyl]-3-ethyl-1-methylpyrazole
CID 66466493
3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol
CID 79949556
3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80679511
[2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanol
CID 66024947
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
[4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]methanol
CID 66026319
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidin-4-ol
CID 81115995
[2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine
CID 83174569

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole?
The IUPAC name of 5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole (CID 116540540) is 5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole?
The canonical SMILES for 5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole is CCc1nn(C)c(CC2(C)CCC(Br)C2)c1Cl.
What is the InChIKey of 5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole?
The InChIKey is FXGLSPAMNYMIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2/c1-4-10-12(15)11(17(3)16-10)8-13(2)6-5-9(14)7-13/h9H,4-8H2,1-3H3.
What are the key properties of 5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole?
5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole has a molecular weight of 319.67 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 116540540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).