4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole

C14H24Cl2N2 — CID 114211848

IUPAC4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(Cl)CCC(C)(C)C
InChIInChI=1S/C14H24Cl2N2/c1-6-18-12(13(16)10(2)17-18)9-11(15)7-8-14(3,4)5/h11H,6-9H2,1-5H3
InChIKeyAQPOLWIXYABRRN-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.84
Rot. Bonds5

About 4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole

4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole (PubChem CID 114211848) has the molecular formula C14H24Cl2N2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole
PubChem CID114211848
Molecular FormulaC14H24Cl2N2
Molecular Weight291.27 g/mol
Exact Mass290.13
IUPAC Name4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(Cl)CCC(C)(C)C
InChIInChI=1S/C14H24Cl2N2/c1-6-18-12(13(16)10(2)17-18)9-11(15)7-8-14(3,4)5/h11H,6-9H2,1-5H3
InChIKeyAQPOLWIXYABRRN-UHFFFAOYSA-N
XLogP4.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.84
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-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid
CID 83139088
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)hexan-2-amine
CID 79411894
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]butan-1-ol
CID 66060491
5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66050888
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79056546
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol
CID 115813292
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxy-N,3-dimethylbutan-2-amine
CID 116726552
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 104998740
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)decan-2-ol
CID 115813367
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79051152
5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole
CID 66048622
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105160040

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole?
The IUPAC name of 4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole (CID 114211848) is 4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole?
The canonical SMILES for 4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole is CCn1nc(C)c(Cl)c1CC(Cl)CCC(C)(C)C.
What is the InChIKey of 4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole?
The InChIKey is AQPOLWIXYABRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24Cl2N2/c1-6-18-12(13(16)10(2)17-18)9-11(15)7-8-14(3,4)5/h11H,6-9H2,1-5H3.
What are the key properties of 4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole?
4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole has a molecular weight of 291.27 g/mol, XLogP of 4.84, 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-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 114211848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).