5-[4-chloro-2-[chloro-(2-fluorophenyl)methyl]phenyl]-4-(chloromethyl)-1-methylpyrazole

C18H14Cl3FN2 — CID 21431651

IUPAC5-[4-chloro-2-[chloro-(2-fluorophenyl)methyl]phenyl]-4-(chloromethyl)-1-methylpyrazole
SMILESCn1ncc(CCl)c1-c1ccc(Cl)cc1C(Cl)c1ccccc1F
InChIInChI=1S/C18H14Cl3FN2/c1-24-18(11(9-19)10-23-24)13-7-6-12(20)8-15(13)17(21)14-4-2-3-5-16(14)22/h2-8,10,17H,9H2,1H3
InChIKeyMFUBRPJHCFMWER-UHFFFAOYSA-N
MW383.68 g/mol
LogP5.95
Rot. Bonds4

About 5-[4-chloro-2-[chloro-(2-fluorophenyl)methyl]phenyl]-4-(chloromethyl)-1-methylpyrazole

5-[4-chloro-2-[chloro-(2-fluorophenyl)methyl]phenyl]-4-(chloromethyl)-1-methylpyrazole (PubChem CID 21431651) has the molecular formula C18H14Cl3FN2 and a molecular weight of 383.68 g/mol. Its IUPAC name is 5-[4-chloro-2-[chloro-(2-fluorophenyl)methyl]phenyl]-4-(chloromethyl)-1-methylpyrazole.

Molecular Properties

Compound Name5-[4-chloro-2-[chloro-(2-fluorophenyl)methyl]phenyl]-4-(chloromethyl)-1-methylpyrazole
PubChem CID21431651
Molecular FormulaC18H14Cl3FN2
Molecular Weight383.68 g/mol
Exact Mass382.02
IUPAC Name5-[4-chloro-2-[chloro-(2-fluorophenyl)methyl]phenyl]-4-(chloromethyl)-1-methylpyrazole
SMILESCn1ncc(CCl)c1-c1ccc(Cl)cc1C(Cl)c1ccccc1F
InChIInChI=1S/C18H14Cl3FN2/c1-24-18(11(9-19)10-23-24)13-7-6-12(20)8-15(13)17(21)14-4-2-3-5-16(14)22/h2-8,10,17H,9H2,1H3
InChIKeyMFUBRPJHCFMWER-UHFFFAOYSA-N
XLogP5.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.68
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-[chloro-(2-fluorophenyl)methyl]phenyl]-4-(chloromethyl)-1-methylpyrazole?
The IUPAC name of 5-[4-chloro-2-[chloro-(2-fluorophenyl)methyl]phenyl]-4-(chloromethyl)-1-methylpyrazole (CID 21431651) is 5-[4-chloro-2-[chloro-(2-fluorophenyl)methyl]phenyl]-4-(chloromethyl)-1-methylpyrazole.
What is the SMILES notation for 5-[4-chloro-2-[chloro-(2-fluorophenyl)methyl]phenyl]-4-(chloromethyl)-1-methylpyrazole?
The canonical SMILES for 5-[4-chloro-2-[chloro-(2-fluorophenyl)methyl]phenyl]-4-(chloromethyl)-1-methylpyrazole is Cn1ncc(CCl)c1-c1ccc(Cl)cc1C(Cl)c1ccccc1F.
What is the InChIKey of 5-[4-chloro-2-[chloro-(2-fluorophenyl)methyl]phenyl]-4-(chloromethyl)-1-methylpyrazole?
The InChIKey is MFUBRPJHCFMWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3FN2/c1-24-18(11(9-19)10-23-24)13-7-6-12(20)8-15(13)17(21)14-4-2-3-5-16(14)22/h2-8,10,17H,9H2,1H3.
What are the key properties of 5-[4-chloro-2-[chloro-(2-fluorophenyl)methyl]phenyl]-4-(chloromethyl)-1-methylpyrazole?
5-[4-chloro-2-[chloro-(2-fluorophenyl)methyl]phenyl]-4-(chloromethyl)-1-methylpyrazole has a molecular weight of 383.68 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-[chloro-(2-fluorophenyl)methyl]phenyl]-4-(chloromethyl)-1-methylpyrazole is sourced from PubChem (CID 21431651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).