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

C13H22Cl2N2 — CID 83143178

IUPAC4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC(CCl)C(C)(C)C)c1Cl
InChIInChI=1S/C13H22Cl2N2/c1-6-10-12(15)11(17(5)16-10)7-9(8-14)13(2,3)4/h9H,6-8H2,1-5H3
InChIKeyNHDFQPCGRVCXRV-UHFFFAOYSA-N
MW277.24 g/mol
LogP4.08
Rot. Bonds4

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

4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole (PubChem CID 83143178) has the molecular formula C13H22Cl2N2 and a molecular weight of 277.24 g/mol. Its IUPAC name is 4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole
PubChem CID83143178
Molecular FormulaC13H22Cl2N2
Molecular Weight277.24 g/mol
Exact Mass276.12
IUPAC Name4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC(CCl)C(C)(C)C)c1Cl
InChIInChI=1S/C13H22Cl2N2/c1-6-10-12(15)11(17(5)16-10)7-9(8-14)13(2,3)4/h9H,6-8H2,1-5H3
InChIKeyNHDFQPCGRVCXRV-UHFFFAOYSA-N
XLogP4.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 54.08
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

2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-N-ethyl-3,3-dimethylbutan-1-amine
CID 83139300
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(dimethylamino)-3-methylbutan-2-ol
CID 79047030
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole
CID 66047663
4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033404
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105159793
5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole
CID 83141707
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2,2-dimethylpropan-1-ol
CID 66026714
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093475
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-1-amine
CID 83138601
(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-N,3-N,3-trimethyl-2-N-propylbutane-2,3-diamine
CID 79047262

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole?
The IUPAC name of 4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole (CID 83143178) is 4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole?
The canonical SMILES for 4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole is CCc1nn(C)c(CC(CCl)C(C)(C)C)c1Cl.
What is the InChIKey of 4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole?
The InChIKey is NHDFQPCGRVCXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Cl2N2/c1-6-10-12(15)11(17(5)16-10)7-9(8-14)13(2,3)4/h9H,6-8H2,1-5H3.
What are the key properties of 4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole?
4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole has a molecular weight of 277.24 g/mol, XLogP of 4.08, 4 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)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 83143178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).