4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole

C12H18Cl2N2 — CID 79602947

IUPAC4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(C)=CCCCl
InChIInChI=1S/C12H18Cl2N2/c1-4-16-11(12(14)10(3)15-16)8-9(2)6-5-7-13/h6H,4-5,7-8H2,1-3H3
InChIKeyAEGVSUAYMXYHTR-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.98
Rot. Bonds5

About 4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole

4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole (PubChem CID 79602947) has the molecular formula C12H18Cl2N2 and a molecular weight of 261.20 g/mol. Its IUPAC name is 4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole
PubChem CID79602947
Molecular FormulaC12H18Cl2N2
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(C)=CCCCl
InChIInChI=1S/C12H18Cl2N2/c1-4-16-11(12(14)10(3)15-16)8-9(2)6-5-7-13/h6H,4-5,7-8H2,1-3H3
InChIKeyAEGVSUAYMXYHTR-UHFFFAOYSA-N
XLogP3.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine
CID 79606791
4-chloro-5-(5-chloropent-2-enyl)-1-ethyl-3-methylpyrazole
CID 79603685
5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine
CID 79592019
5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methylpent-3-en-1-amine
CID 79593134
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N'-hydroxyethanimidamide
CID 77103862
5-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-methylpent-3-en-1-amine
CID 79598465
3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116610821
3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)pentan-2-one
CID 116583961
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one
CID 79496140
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one
CID 114980636
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-ol
CID 70851786
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589719

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole?
The IUPAC name of 4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole (CID 79602947) is 4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole?
The canonical SMILES for 4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole is CCn1nc(C)c(Cl)c1CC(C)=CCCCl.
What is the InChIKey of 4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole?
The InChIKey is AEGVSUAYMXYHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2/c1-4-16-11(12(14)10(3)15-16)8-9(2)6-5-7-13/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole?
4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole has a molecular weight of 261.20 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 79602947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).