4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole

C12H20Cl2N2 — CID 66033404

IUPAC4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC(C)(CC)CCl)c1Cl
InChIInChI=1S/C12H20Cl2N2/c1-5-9-11(14)10(16(4)15-9)7-12(3,6-2)8-13/h5-8H2,1-4H3
InChIKeySHEZBHMDEHDZMV-UHFFFAOYSA-N
MW263.21 g/mol
LogP3.83
Rot. Bonds5

About 4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole

4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole (PubChem CID 66033404) has the molecular formula C12H20Cl2N2 and a molecular weight of 263.21 g/mol. Its IUPAC name is 4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
PubChem CID66033404
Molecular FormulaC12H20Cl2N2
Molecular Weight263.21 g/mol
Exact Mass262.10
IUPAC Name4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC(C)(CC)CCl)c1Cl
InChIInChI=1S/C12H20Cl2N2/c1-5-9-11(14)10(16(4)15-9)7-12(3,6-2)8-13/h5-8H2,1-4H3
InChIKeySHEZBHMDEHDZMV-UHFFFAOYSA-N
XLogP3.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033623
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2,2-dimethylpropan-1-ol
CID 66026714
1-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-methylpropan-2-ol
CID 66037920
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-hydroxy-2-methylpropanal
CID 66037669
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine
CID 112565954
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-2,3-dimethylbutan-2-ol
CID 114228361
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-N,2,3-trimethylbutan-1-amine
CID 83159740
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 79450201
4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole
CID 83143178
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid
CID 81227720
N'-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79661884

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole?
The IUPAC name of 4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole (CID 66033404) is 4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole?
The canonical SMILES for 4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole is CCc1nn(C)c(CC(C)(CC)CCl)c1Cl.
What is the InChIKey of 4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole?
The InChIKey is SHEZBHMDEHDZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl2N2/c1-5-9-11(14)10(16(4)15-9)7-12(3,6-2)8-13/h5-8H2,1-4H3.
What are the key properties of 4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole?
4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole has a molecular weight of 263.21 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 66033404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).