2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid

C24H26F2N2O3 — CID 142922949

IUPAC2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid
SMILESCc1nn(-c2ccc(C(C)(F)F)cc2)cc1C(C)CCOc1cccc(CC(=O)O)c1
InChIInChI=1S/C24H26F2N2O3/c1-16(11-12-31-21-6-4-5-18(13-21)14-23(29)30)22-15-28(27-17(22)2)20-9-7-19(8-10-20)24(3,25)26/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,29,30)
InChIKeyUAPIXDAZWCBPBU-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.49
Rot. Bonds9

About 2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid

2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid (PubChem CID 142922949) has the molecular formula C24H26F2N2O3 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid
PubChem CID142922949
Molecular FormulaC24H26F2N2O3
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC Name2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid
SMILESCc1nn(-c2ccc(C(C)(F)F)cc2)cc1C(C)CCOc1cccc(CC(=O)O)c1
InChIInChI=1S/C24H26F2N2O3/c1-16(11-12-31-21-6-4-5-18(13-21)14-23(29)30)22-15-28(27-17(22)2)20-9-7-19(8-10-20)24(3,25)26/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,29,30)
InChIKeyUAPIXDAZWCBPBU-UHFFFAOYSA-N
XLogP5.49
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid
CID 142923005
3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
CID 10343520
2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone
CID 158122218
2-[3-(5-hydroxy-3-methylpentoxy)phenyl]acetic acid
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2-[3-(2-fluoro-2-methylpropoxy)phenyl]acetic acid
CID 84690473
2-[3-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693368
2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid
CID 11619007
2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid
CID 70526950
2-[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]acetic acid
CID 63899374
2-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]acetic acid
CID 106704428
2-(3-octoxyphenyl)acetic acid
CID 11975056
2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid
CID 54390666

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid (CID 142922949) is 2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid is Cc1nn(-c2ccc(C(C)(F)F)cc2)cc1C(C)CCOc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid?
The InChIKey is UAPIXDAZWCBPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O3/c1-16(11-12-31-21-6-4-5-18(13-21)14-23(29)30)22-15-28(27-17(22)2)20-9-7-19(8-10-20)24(3,25)26/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,29,30).
What are the key properties of 2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid?
2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid has a molecular weight of 428.48 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid is sourced from PubChem (CID 142922949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).