5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole

C13H22BrClN2 — CID 66047663

IUPAC5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC(CBr)CC(C)C)c1Cl
InChIInChI=1S/C13H22BrClN2/c1-5-11-13(15)12(17(4)16-11)7-10(8-14)6-9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyQWQVQKPVGOSDIB-UHFFFAOYSA-N
MW321.69 g/mol
LogP4.24
Rot. Bonds6

About 5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole

5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole (PubChem CID 66047663) has the molecular formula C13H22BrClN2 and a molecular weight of 321.69 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole
PubChem CID66047663
Molecular FormulaC13H22BrClN2
Molecular Weight321.69 g/mol
Exact Mass320.07
IUPAC Name5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC(CBr)CC(C)C)c1Cl
InChIInChI=1S/C13H22BrClN2/c1-5-11-13(15)12(17(4)16-11)7-10(8-14)6-9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyQWQVQKPVGOSDIB-UHFFFAOYSA-N
XLogP4.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 54.24
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-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole
CID 83143178
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
5-[3-bromo-2-(2-bromophenyl)propyl]-4-chloro-3-ethyl-1-methylpyrazole
CID 79455108
4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine
CID 81012559
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-propan-2-ylhexan-2-amine
CID 79413022
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-4-methylhexan-2-amine
CID 104998438
4-bromo-5-(3-bromo-2-methylpropyl)-3-ethyl-1-methylpyrazole
CID 66048082
4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine
CID 83188403
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine
CID 82714391
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093475
(2R)-2-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 106702822
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-N-methylpentan-2-amine
CID 116715572

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole?
The IUPAC name of 5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole (CID 66047663) is 5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole?
The canonical SMILES for 5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole is CCc1nn(C)c(CC(CBr)CC(C)C)c1Cl.
What is the InChIKey of 5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole?
The InChIKey is QWQVQKPVGOSDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrClN2/c1-5-11-13(15)12(17(4)16-11)7-10(8-14)6-9(2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of 5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole?
5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole has a molecular weight of 321.69 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 66047663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).