4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(4-fluorophenyl)pyrazole

C22H14Cl2F2N2 — CID 19587540

IUPAC4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(4-fluorophenyl)pyrazole
SMILESCc1ccc(-n2nc(-c3ccc(F)cc3)c(Cl)c2-c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C22H14Cl2F2N2/c1-13-2-11-18(12-19(13)23)28-22(15-5-9-17(26)10-6-15)20(24)21(27-28)14-3-7-16(25)8-4-14/h2-12H,1H3
InChIKeyZSFWASRAJPMISI-UHFFFAOYSA-N
MW415.27 g/mol
LogP7.10
Rot. Bonds3

About 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(4-fluorophenyl)pyrazole

4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(4-fluorophenyl)pyrazole (PubChem CID 19587540) has the molecular formula C22H14Cl2F2N2 and a molecular weight of 415.27 g/mol. Its IUPAC name is 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(4-fluorophenyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(4-fluorophenyl)pyrazole
PubChem CID19587540
Molecular FormulaC22H14Cl2F2N2
Molecular Weight415.27 g/mol
Exact Mass414.05
IUPAC Name4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(4-fluorophenyl)pyrazole
SMILESCc1ccc(-n2nc(-c3ccc(F)cc3)c(Cl)c2-c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C22H14Cl2F2N2/c1-13-2-11-18(12-19(13)23)28-22(15-5-9-17(26)10-6-15)20(24)21(27-28)14-3-7-16(25)8-4-14/h2-12H,1H3
InChIKeyZSFWASRAJPMISI-UHFFFAOYSA-N
XLogP7.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.27
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(4-fluorophenyl)pyrazole?
The IUPAC name of 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(4-fluorophenyl)pyrazole (CID 19587540) is 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(4-fluorophenyl)pyrazole.
What is the SMILES notation for 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(4-fluorophenyl)pyrazole?
The canonical SMILES for 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(4-fluorophenyl)pyrazole is Cc1ccc(-n2nc(-c3ccc(F)cc3)c(Cl)c2-c2ccc(F)cc2)cc1Cl.
What is the InChIKey of 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(4-fluorophenyl)pyrazole?
The InChIKey is ZSFWASRAJPMISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F2N2/c1-13-2-11-18(12-19(13)23)28-22(15-5-9-17(26)10-6-15)20(24)21(27-28)14-3-7-16(25)8-4-14/h2-12H,1H3.
What are the key properties of 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(4-fluorophenyl)pyrazole?
4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(4-fluorophenyl)pyrazole has a molecular weight of 415.27 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-chloro-4-methylphenyl)-3,5-bis(4-fluorophenyl)pyrazole is sourced from PubChem (CID 19587540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).