4-(4-chloro-5-methylhexyl)-1-ethylpyrazole

C12H21ClN2 — CID 64508208

IUPAC4-(4-chloro-5-methylhexyl)-1-ethylpyrazole
SMILESCCn1cc(CCCC(Cl)C(C)C)cn1
InChIInChI=1S/C12H21ClN2/c1-4-15-9-11(8-14-15)6-5-7-12(13)10(2)3/h8-10,12H,4-7H2,1-3H3
InChIKeyZARDGJRKKNDPIN-UHFFFAOYSA-N
MW228.77 g/mol
LogP3.49
Rot. Bonds6

About 4-(4-chloro-5-methylhexyl)-1-ethylpyrazole

4-(4-chloro-5-methylhexyl)-1-ethylpyrazole (PubChem CID 64508208) has the molecular formula C12H21ClN2 and a molecular weight of 228.77 g/mol. Its IUPAC name is 4-(4-chloro-5-methylhexyl)-1-ethylpyrazole.

Molecular Properties

Compound Name4-(4-chloro-5-methylhexyl)-1-ethylpyrazole
PubChem CID64508208
Molecular FormulaC12H21ClN2
Molecular Weight228.77 g/mol
Exact Mass228.14
IUPAC Name4-(4-chloro-5-methylhexyl)-1-ethylpyrazole
SMILESCCn1cc(CCCC(Cl)C(C)C)cn1
InChIInChI=1S/C12H21ClN2/c1-4-15-9-11(8-14-15)6-5-7-12(13)10(2)3/h8-10,12H,4-7H2,1-3H3
InChIKeyZARDGJRKKNDPIN-UHFFFAOYSA-N
XLogP3.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.77
LogP ≤ 53.49
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

6-(1-ethylpyrazol-4-yl)-2,2-dimethylhexan-3-amine
CID 64505120
6-(1-ethylpyrazol-4-yl)hexan-3-ol
CID 64514398
4-(1-ethylpyrazol-4-yl)butan-1-amine
CID 64502922
4-(4-chloropentyl)-1-methylpyrazole
CID 64514682
6-(1-ethylpyrazol-4-yl)hexan-3-one
CID 64521135
1-(1-ethylpyrazol-4-yl)-4-methylpentan-3-one
CID 62126384
1,4-diethylpyrazole;ethane
CID 143641951
N-ethyl-1-(1-ethylpyrazol-4-yl)pentan-3-amine
CID 62126755
3-(1-ethylpyrazol-4-yl)propanenitrile
CID 62128053
4-(1-chloropropyl)-1-[(1-ethylpyrazol-4-yl)methyl]pyrazole
CID 62729663
4-(3-chloro-2-methyl-3-phenylpropyl)-1-ethylpyrazole
CID 113460170
4-(3-chloro-3-cyclopropylpropyl)-1-propylpyrazole
CID 64508215

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-methylhexyl)-1-ethylpyrazole?
The IUPAC name of 4-(4-chloro-5-methylhexyl)-1-ethylpyrazole (CID 64508208) is 4-(4-chloro-5-methylhexyl)-1-ethylpyrazole.
What is the SMILES notation for 4-(4-chloro-5-methylhexyl)-1-ethylpyrazole?
The canonical SMILES for 4-(4-chloro-5-methylhexyl)-1-ethylpyrazole is CCn1cc(CCCC(Cl)C(C)C)cn1.
What is the InChIKey of 4-(4-chloro-5-methylhexyl)-1-ethylpyrazole?
The InChIKey is ZARDGJRKKNDPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2/c1-4-15-9-11(8-14-15)6-5-7-12(13)10(2)3/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 4-(4-chloro-5-methylhexyl)-1-ethylpyrazole?
4-(4-chloro-5-methylhexyl)-1-ethylpyrazole has a molecular weight of 228.77 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-methylhexyl)-1-ethylpyrazole is sourced from PubChem (CID 64508208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).