4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole

C17H22ClFN2 — CID 105375133

IUPAC4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole
SMILESCCc1nn(Cc2cc(F)ccc2C)c(CC)c1C(C)Cl
InChIInChI=1S/C17H22ClFN2/c1-5-15-17(12(4)18)16(6-2)21(20-15)10-13-9-14(19)8-7-11(13)3/h7-9,12H,5-6,10H2,1-4H3
InChIKeyLXDKGMPJLDILCS-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.80
Rot. Bonds5

About 4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole

4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole (PubChem CID 105375133) has the molecular formula C17H22ClFN2 and a molecular weight of 308.83 g/mol. Its IUPAC name is 4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole
PubChem CID105375133
Molecular FormulaC17H22ClFN2
Molecular Weight308.83 g/mol
Exact Mass308.15
IUPAC Name4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole
SMILESCCc1nn(Cc2cc(F)ccc2C)c(CC)c1C(C)Cl
InChIInChI=1S/C17H22ClFN2/c1-5-15-17(12(4)18)16(6-2)21(20-15)10-13-9-14(19)8-7-11(13)3/h7-9,12H,5-6,10H2,1-4H3
InChIKeyLXDKGMPJLDILCS-UHFFFAOYSA-N
XLogP4.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.80
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

[3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methanamine
CID 105375116
1-[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanol
CID 82698544
1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole
CID 82698888
4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-diethylpyrazole
CID 103041277
4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole
CID 114349051
[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]methanamine
CID 82697692
1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole
CID 82699491
1-[3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazol-4-yl]ethanol
CID 82698546
4-(1-chloroethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole
CID 82700077
4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
CID 116618017
1-[1-[(3,4-difluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanamine
CID 82926065
4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole
CID 105374826

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole?
The IUPAC name of 4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole (CID 105375133) is 4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole?
The canonical SMILES for 4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole is CCc1nn(Cc2cc(F)ccc2C)c(CC)c1C(C)Cl.
What is the InChIKey of 4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole?
The InChIKey is LXDKGMPJLDILCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2/c1-5-15-17(12(4)18)16(6-2)21(20-15)10-13-9-14(19)8-7-11(13)3/h7-9,12H,5-6,10H2,1-4H3.
What are the key properties of 4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole?
4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole has a molecular weight of 308.83 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole is sourced from PubChem (CID 105375133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).