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

C25H19ClF4N2O3 — CID 19587399

IUPAC4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazole
SMILESCOc1ccc(Cn2nc(-c3cccc(OC(F)F)c3)c(Cl)c2-c2cccc(OC(F)F)c2)cc1
InChIInChI=1S/C25H19ClF4N2O3/c1-33-18-10-8-15(9-11-18)14-32-23(17-5-3-7-20(13-17)35-25(29)30)21(26)22(31-32)16-4-2-6-19(12-16)34-24(27)28/h2-13,24-25H,14H2,1H3
InChIKeyAHFAIKVIZAHFKC-UHFFFAOYSA-N
MW506.88 g/mol
LogP7.13
Rot. Bonds9

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

4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazole (PubChem CID 19587399) has the molecular formula C25H19ClF4N2O3 and a molecular weight of 506.88 g/mol. Its IUPAC name is 4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazole
PubChem CID19587399
Molecular FormulaC25H19ClF4N2O3
Molecular Weight506.88 g/mol
Exact Mass506.10
IUPAC Name4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazole
SMILESCOc1ccc(Cn2nc(-c3cccc(OC(F)F)c3)c(Cl)c2-c2cccc(OC(F)F)c2)cc1
InChIInChI=1S/C25H19ClF4N2O3/c1-33-18-10-8-15(9-11-18)14-32-23(17-5-3-7-20(13-17)35-25(29)30)21(26)22(31-32)16-4-2-6-19(12-16)34-24(27)28/h2-13,24-25H,14H2,1H3
InChIKeyAHFAIKVIZAHFKC-UHFFFAOYSA-N
XLogP7.13
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.88
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazole?
The IUPAC name of 4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazole (CID 19587399) is 4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazole.
What is the SMILES notation for 4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazole?
The canonical SMILES for 4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazole is COc1ccc(Cn2nc(-c3cccc(OC(F)F)c3)c(Cl)c2-c2cccc(OC(F)F)c2)cc1.
What is the InChIKey of 4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazole?
The InChIKey is AHFAIKVIZAHFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N2O3/c1-33-18-10-8-15(9-11-18)14-32-23(17-5-3-7-20(13-17)35-25(29)30)21(26)22(31-32)16-4-2-6-19(12-16)34-24(27)28/h2-13,24-25H,14H2,1H3.
What are the key properties of 4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazole?
4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazole has a molecular weight of 506.88 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazole is sourced from PubChem (CID 19587399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).