4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole

C12H20Cl2N2 — CID 66034043

IUPAC4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole
SMILESCCC(CC)(CCl)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C12H20Cl2N2/c1-5-12(6-2,8-13)7-10-11(14)9(3)15-16(10)4/h5-8H2,1-4H3
InChIKeyZXKSOCVFZYENAB-UHFFFAOYSA-N
MW263.21 g/mol
LogP3.97
Rot. Bonds5

About 4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole

4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole (PubChem CID 66034043) has the molecular formula C12H20Cl2N2 and a molecular weight of 263.21 g/mol. Its IUPAC name is 4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole
PubChem CID66034043
Molecular FormulaC12H20Cl2N2
Molecular Weight263.21 g/mol
Exact Mass262.10
IUPAC Name4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole
SMILESCCC(CC)(CCl)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C12H20Cl2N2/c1-5-12(6-2,8-13)7-10-11(14)9(3)15-16(10)4/h5-8H2,1-4H3
InChIKeyZXKSOCVFZYENAB-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
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-(3-chloro-2,2-dimethylpropyl)-1,3-dimethylpyrazole
CID 66060387
2-[[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106256469
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-fluoropentan-1-amine
CID 112567911
4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole
CID 79446784
5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 79448143
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 79449846
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one
CID 116592816
O-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]hydroxylamine
CID 79427033
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
CID 83159945
3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylpentan-1-ol
CID 106175751
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine
CID 79059856
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol
CID 66039637

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole (CID 66034043) is 4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole is CCC(CC)(CCl)Cc1c(Cl)c(C)nn1C.
What is the InChIKey of 4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole?
The InChIKey is ZXKSOCVFZYENAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl2N2/c1-5-12(6-2,8-13)7-10-11(14)9(3)15-16(10)4/h5-8H2,1-4H3.
What are the key properties of 4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole?
4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole has a molecular weight of 263.21 g/mol, XLogP of 3.97, 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-ethylbutyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 66034043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).