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

C16H19BrClFN2 — CID 82698888

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole
SMILESCCc1nn(Cc2cc(F)cc(Br)c2)c(CC)c1C(C)Cl
InChIInChI=1S/C16H19BrClFN2/c1-4-14-16(10(3)18)15(5-2)21(20-14)9-11-6-12(17)8-13(19)7-11/h6-8,10H,4-5,9H2,1-3H3
InChIKeyYHDLOCMMWWACAE-UHFFFAOYSA-N
MW373.70 g/mol
LogP5.26
Rot. Bonds5

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

1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole (PubChem CID 82698888) has the molecular formula C16H19BrClFN2 and a molecular weight of 373.70 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole
PubChem CID82698888
Molecular FormulaC16H19BrClFN2
Molecular Weight373.70 g/mol
Exact Mass372.04
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole
SMILESCCc1nn(Cc2cc(F)cc(Br)c2)c(CC)c1C(C)Cl
InChIInChI=1S/C16H19BrClFN2/c1-4-14-16(10(3)18)15(5-2)21(20-14)9-11-6-12(17)8-13(19)7-11/h6-8,10H,4-5,9H2,1-3H3
InChIKeyYHDLOCMMWWACAE-UHFFFAOYSA-N
XLogP5.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.70
LogP ≤ 55.26
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-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole
CID 107887246
4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-diethylpyrazole
CID 103041277
4-(1-chloroethyl)-3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazole
CID 105375133
1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 79709594
1-[1-[(3,4-difluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanamine
CID 82926065
1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole
CID 82699491
4-(1-chloroethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole
CID 82700077
1-[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanol
CID 82698544
3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzonitrile
CID 82702376
1-[1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol
CID 79709265
4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
CID 116618017
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanol
CID 82698540

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole (CID 82698888) is 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole is CCc1nn(Cc2cc(F)cc(Br)c2)c(CC)c1C(C)Cl.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole?
The InChIKey is YHDLOCMMWWACAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClFN2/c1-4-14-16(10(3)18)15(5-2)21(20-14)9-11-6-12(17)8-13(19)7-11/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole?
1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole has a molecular weight of 373.70 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole is sourced from PubChem (CID 82698888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).