4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid

C23H23F2N3O5 — CID 123788220

IUPAC4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1nn(C)c(OCc2cccc(OC(F)F)c2)c1C(=O)NC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H23F2N3O5/c1-13(16-7-9-17(10-8-16)22(30)31)26-20(29)19-14(2)27-28(3)21(19)32-12-15-5-4-6-18(11-15)33-23(24)25/h4-11,13,23H,12H2,1-3H3,(H,26,29)(H,30,31)
InChIKeyWTHRYOHZQJKMCZ-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.10
Rot. Bonds9

About 4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid

4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 123788220) has the molecular formula C23H23F2N3O5 and a molecular weight of 459.45 g/mol. Its IUPAC name is 4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID123788220
Molecular FormulaC23H23F2N3O5
Molecular Weight459.45 g/mol
Exact Mass459.16
IUPAC Name4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1nn(C)c(OCc2cccc(OC(F)F)c2)c1C(=O)NC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H23F2N3O5/c1-13(16-7-9-17(10-8-16)22(30)31)26-20(29)19-14(2)27-28(3)21(19)32-12-15-5-4-6-18(11-15)33-23(24)25/h4-11,13,23H,12H2,1-3H3,(H,26,29)(H,30,31)
InChIKeyWTHRYOHZQJKMCZ-UHFFFAOYSA-N
XLogP4.10
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175201609
4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 175244042
4-[1-[[5-(3-acetylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297342
4-[1-[[3-(difluoromethyl)-5-(3-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175208922
4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030872
4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 162565796
4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-(3,4,5-trifluorophenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166593268
4-[(1S)-1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 149120573
methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 157437786
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(pyridin-3-ylmethoxy)benzamide
CID 55776871
4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175202761
N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide
CID 159212041

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 123788220) is 4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is Cc1nn(C)c(OCc2cccc(OC(F)F)c2)c1C(=O)NC(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is WTHRYOHZQJKMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O5/c1-13(16-7-9-17(10-8-16)22(30)31)26-20(29)19-14(2)27-28(3)21(19)32-12-15-5-4-6-18(11-15)33-23(24)25/h4-11,13,23H,12H2,1-3H3,(H,26,29)(H,30,31).
What are the key properties of 4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 459.45 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 123788220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).