4-chloro-3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-ethenylphenyl)methyl]pyrazole

C26H19ClF4N2O2 — CID 19587486

IUPAC4-chloro-3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-ethenylphenyl)methyl]pyrazole
SMILESC=Cc1ccc(Cn2nc(-c3ccc(OC(F)F)cc3)c(Cl)c2-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C26H19ClF4N2O2/c1-2-16-3-5-17(6-4-16)15-33-24(19-9-13-21(14-10-19)35-26(30)31)22(27)23(32-33)18-7-11-20(12-8-18)34-25(28)29/h2-14,25-26H,1,15H2
InChIKeyCGHSZCROKYUYQV-UHFFFAOYSA-N
MW502.90 g/mol
LogP7.76
Rot. Bonds9

About 4-chloro-3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-ethenylphenyl)methyl]pyrazole

4-chloro-3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-ethenylphenyl)methyl]pyrazole (PubChem CID 19587486) has the molecular formula C26H19ClF4N2O2 and a molecular weight of 502.90 g/mol. Its IUPAC name is 4-chloro-3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-ethenylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-chloro-3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-ethenylphenyl)methyl]pyrazole
PubChem CID19587486
Molecular FormulaC26H19ClF4N2O2
Molecular Weight502.90 g/mol
Exact Mass502.11
IUPAC Name4-chloro-3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-ethenylphenyl)methyl]pyrazole
SMILESC=Cc1ccc(Cn2nc(-c3ccc(OC(F)F)cc3)c(Cl)c2-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C26H19ClF4N2O2/c1-2-16-3-5-17(6-4-16)15-33-24(19-9-13-21(14-10-19)35-26(30)31)22(27)23(32-33)18-7-11-20(12-8-18)34-25(28)29/h2-14,25-26H,1,15H2
InChIKeyCGHSZCROKYUYQV-UHFFFAOYSA-N
XLogP7.76
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.90
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-ethenylphenyl)methyl]pyrazole?
The IUPAC name of 4-chloro-3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-ethenylphenyl)methyl]pyrazole (CID 19587486) is 4-chloro-3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-ethenylphenyl)methyl]pyrazole.
What is the SMILES notation for 4-chloro-3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-ethenylphenyl)methyl]pyrazole?
The canonical SMILES for 4-chloro-3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-ethenylphenyl)methyl]pyrazole is C=Cc1ccc(Cn2nc(-c3ccc(OC(F)F)cc3)c(Cl)c2-c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 4-chloro-3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-ethenylphenyl)methyl]pyrazole?
The InChIKey is CGHSZCROKYUYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF4N2O2/c1-2-16-3-5-17(6-4-16)15-33-24(19-9-13-21(14-10-19)35-26(30)31)22(27)23(32-33)18-7-11-20(12-8-18)34-25(28)29/h2-14,25-26H,1,15H2.
What are the key properties of 4-chloro-3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-ethenylphenyl)methyl]pyrazole?
4-chloro-3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-ethenylphenyl)methyl]pyrazole has a molecular weight of 502.90 g/mol, XLogP of 7.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-bis[4-(difluoromethoxy)phenyl]-1-[(4-ethenylphenyl)methyl]pyrazole is sourced from PubChem (CID 19587486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).