3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazole

C17H13Cl2FN2 — CID 59694405

IUPAC3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazole
SMILESCc1c(-c2ccc(Cl)cc2Cl)n[nH]c1Cc1ccc(F)cc1
InChIInChI=1S/C17H13Cl2FN2/c1-10-16(8-11-2-5-13(20)6-3-11)21-22-17(10)14-7-4-12(18)9-15(14)19/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyLTIRYXOJOODBNK-UHFFFAOYSA-N
MW335.21 g/mol
LogP5.42
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazole

3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazole (PubChem CID 59694405) has the molecular formula C17H13Cl2FN2 and a molecular weight of 335.21 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazole
PubChem CID59694405
Molecular FormulaC17H13Cl2FN2
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazole
SMILESCc1c(-c2ccc(Cl)cc2Cl)n[nH]c1Cc1ccc(F)cc1
InChIInChI=1S/C17H13Cl2FN2/c1-10-16(8-11-2-5-13(20)6-3-11)21-22-17(10)14-7-4-12(18)9-15(14)19/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyLTIRYXOJOODBNK-UHFFFAOYSA-N
XLogP5.42
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.21
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazole?
The IUPAC name of 3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazole (CID 59694405) is 3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazole.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazole?
The canonical SMILES for 3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazole is Cc1c(-c2ccc(Cl)cc2Cl)n[nH]c1Cc1ccc(F)cc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazole?
The InChIKey is LTIRYXOJOODBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN2/c1-10-16(8-11-2-5-13(20)6-3-11)21-22-17(10)14-7-4-12(18)9-15(14)19/h2-7,9H,8H2,1H3,(H,21,22).
What are the key properties of 3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazole?
3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazole has a molecular weight of 335.21 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazole is sourced from PubChem (CID 59694405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).