4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole

C16H19Cl2FN2 — CID 107887246

IUPAC4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole
SMILESCCc1nn(Cc2ccc(Cl)c(F)c2)c(CC)c1C(C)Cl
InChIInChI=1S/C16H19Cl2FN2/c1-4-14-16(10(3)17)15(5-2)21(20-14)9-11-6-7-12(18)13(19)8-11/h6-8,10H,4-5,9H2,1-3H3
InChIKeyUCIHWAQESUUSRZ-UHFFFAOYSA-N
MW329.25 g/mol
LogP5.15
Rot. Bonds5

About 4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole

4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole (PubChem CID 107887246) has the molecular formula C16H19Cl2FN2 and a molecular weight of 329.25 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole
PubChem CID107887246
Molecular FormulaC16H19Cl2FN2
Molecular Weight329.25 g/mol
Exact Mass328.09
IUPAC Name4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole
SMILESCCc1nn(Cc2ccc(Cl)c(F)c2)c(CC)c1C(C)Cl
InChIInChI=1S/C16H19Cl2FN2/c1-4-14-16(10(3)17)15(5-2)21(20-14)9-11-6-7-12(18)13(19)8-11/h6-8,10H,4-5,9H2,1-3H3
InChIKeyUCIHWAQESUUSRZ-UHFFFAOYSA-N
XLogP5.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.25
LogP ≤ 55.15
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-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-diethylpyrazole
CID 103041277
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanol
CID 82698540
1-[1-[(3,4-difluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanamine
CID 82926065
4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole
CID 107887222
1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole
CID 82698888
4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole
CID 105375133
1-[3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazol-4-yl]ethanol
CID 82698546
4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole
CID 82699488
1-[1-[(4-chlorophenyl)methyl]-3,5-diethylpyrazol-4-yl]propan-1-ol
CID 82700058
1-[(3,4-dichlorophenyl)methyl]-3,5-diethyl-4-iodopyrazole
CID 82702883
1-[(3,4-difluorophenyl)methyl]-3,5-diethyl-4-iodopyrazole
CID 82934614
2-[1-[(3,4-difluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanamine
CID 82926189

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole?
The IUPAC name of 4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole (CID 107887246) is 4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole?
The canonical SMILES for 4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole is CCc1nn(Cc2ccc(Cl)c(F)c2)c(CC)c1C(C)Cl.
What is the InChIKey of 4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole?
The InChIKey is UCIHWAQESUUSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2FN2/c1-4-14-16(10(3)17)15(5-2)21(20-14)9-11-6-7-12(18)13(19)8-11/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of 4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole?
4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole has a molecular weight of 329.25 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole is sourced from PubChem (CID 107887246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).