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

C25H20F4N2O3 — CID 17025448

IUPAC3,5-bis[4-(difluoromethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]pyrazole
SMILESCOc1cccc(Cn2nc(-c3ccc(OC(F)F)cc3)cc2-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C25H20F4N2O3/c1-32-21-4-2-3-16(13-21)15-31-23(18-7-11-20(12-8-18)34-25(28)29)14-22(30-31)17-5-9-19(10-6-17)33-24(26)27/h2-14,24-25H,15H2,1H3
InChIKeyKLVVZOANLREROG-UHFFFAOYSA-N
MW472.44 g/mol
LogP6.48
Rot. Bonds9

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

3,5-bis[4-(difluoromethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]pyrazole (PubChem CID 17025448) has the molecular formula C25H20F4N2O3 and a molecular weight of 472.44 g/mol. Its IUPAC name is 3,5-bis[4-(difluoromethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]pyrazole.

Molecular Properties

Compound Name3,5-bis[4-(difluoromethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]pyrazole
PubChem CID17025448
Molecular FormulaC25H20F4N2O3
Molecular Weight472.44 g/mol
Exact Mass472.14
IUPAC Name3,5-bis[4-(difluoromethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]pyrazole
SMILESCOc1cccc(Cn2nc(-c3ccc(OC(F)F)cc3)cc2-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C25H20F4N2O3/c1-32-21-4-2-3-16(13-21)15-31-23(18-7-11-20(12-8-18)34-25(28)29)14-22(30-31)17-5-9-19(10-6-17)33-24(26)27/h2-14,24-25H,15H2,1H3
InChIKeyKLVVZOANLREROG-UHFFFAOYSA-N
XLogP6.48
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,5-Bis(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
CID 10569712
3-[4-(4-Fluoro-phenoxy)-phenyl]-1-methyl-1H-pyrazole
CID 11242617
2-Isopropyl-3-(4-trifluoromethoxy-phenyl)-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
CID 59752538
4-[(E)-2-[1-benzyl-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol
CID 136505182
5-(4-Methoxyphenyl)-1,3-diphenyl-1H-pyrazole
CID 14532339
4-(4-Methoxy-phenyl)-1,2-dihydro-3,9,9a-triaza-fluorene
CID 25161741
3-(2-Fluorophenyl)-2-[(3-methoxyphenyl)methyl]-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 168296108
2-[1-(4-methoxybenzyl)-3-phenyl-1H-pyrazol-5-yl]phenol
CID 1038912
4-[5-(4-Methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzonitrile
CID 21090956
4-fluoro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 70688464
1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71532978
1-[1-[(2,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533024

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[4-(difluoromethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]pyrazole?
The IUPAC name of 3,5-bis[4-(difluoromethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]pyrazole (CID 17025448) is 3,5-bis[4-(difluoromethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]pyrazole.
What is the SMILES notation for 3,5-bis[4-(difluoromethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]pyrazole?
The canonical SMILES for 3,5-bis[4-(difluoromethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]pyrazole is COc1cccc(Cn2nc(-c3ccc(OC(F)F)cc3)cc2-c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 3,5-bis[4-(difluoromethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]pyrazole?
The InChIKey is KLVVZOANLREROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O3/c1-32-21-4-2-3-16(13-21)15-31-23(18-7-11-20(12-8-18)34-25(28)29)14-22(30-31)17-5-9-19(10-6-17)33-24(26)27/h2-14,24-25H,15H2,1H3.
What are the key properties of 3,5-bis[4-(difluoromethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]pyrazole?
3,5-bis[4-(difluoromethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]pyrazole has a molecular weight of 472.44 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[4-(difluoromethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]pyrazole is sourced from PubChem (CID 17025448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).