2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole

C24H15ClF8N2 — CID 74223199

IUPAC2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole
SMILESFC(F)(F)c1ccc(-c2ccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C24H15ClF8N2/c25-18-3-1-2-4-19(18)35-20(13-21(34-35)22(26,27)24(31,32)33)16-7-5-14(6-8-16)15-9-11-17(12-10-15)23(28,29)30/h1-12,20H,13H2
InChIKeyPHNYGNOGMKYTGR-UHFFFAOYSA-N
MW518.84 g/mol
LogP8.53
Rot. Bonds4

About 2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole

2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole (PubChem CID 74223199) has the molecular formula C24H15ClF8N2 and a molecular weight of 518.84 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole
PubChem CID74223199
Molecular FormulaC24H15ClF8N2
Molecular Weight518.84 g/mol
Exact Mass518.08
IUPAC Name2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole
SMILESFC(F)(F)c1ccc(-c2ccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C24H15ClF8N2/c25-18-3-1-2-4-19(18)35-20(13-21(34-35)22(26,27)24(31,32)33)16-7-5-14(6-8-16)15-9-11-17(12-10-15)23(28,29)30/h1-12,20H,13H2
InChIKeyPHNYGNOGMKYTGR-UHFFFAOYSA-N
XLogP8.53
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.84
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole?
The IUPAC name of 2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole (CID 74223199) is 2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole.
What is the SMILES notation for 2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole?
The canonical SMILES for 2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole is FC(F)(F)c1ccc(-c2ccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole?
The InChIKey is PHNYGNOGMKYTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF8N2/c25-18-3-1-2-4-19(18)35-20(13-21(34-35)22(26,27)24(31,32)33)16-7-5-14(6-8-16)15-9-11-17(12-10-15)23(28,29)30/h1-12,20H,13H2.
What are the key properties of 2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole?
2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole has a molecular weight of 518.84 g/mol, XLogP of 8.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole is sourced from PubChem (CID 74223199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).