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

C23H25N3O4 — CID 175201609

IUPAC4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCCc1cccc(Oc2c(C(=O)NC(C)c3ccc(C(=O)O)cc3)c(C)nn2C)c1
InChIInChI=1S/C23H25N3O4/c1-5-16-7-6-8-19(13-16)30-22-20(15(3)25-26(22)4)21(27)24-14(2)17-9-11-18(12-10-17)23(28)29/h6-14H,5H2,1-4H3,(H,24,27)(H,28,29)
InChIKeyDPAVRNMCEASSKW-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.27
Rot. Bonds7

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

4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 175201609) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID175201609
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCCc1cccc(Oc2c(C(=O)NC(C)c3ccc(C(=O)O)cc3)c(C)nn2C)c1
InChIInChI=1S/C23H25N3O4/c1-5-16-7-6-8-19(13-16)30-22-20(15(3)25-26(22)4)21(27)24-14(2)17-9-11-18(12-10-17)23(28)29/h6-14H,5H2,1-4H3,(H,24,27)(H,28,29)
InChIKeyDPAVRNMCEASSKW-UHFFFAOYSA-N
XLogP4.27
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 123788220
4-[1-[[3-(difluoromethyl)-5-(3-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175208922
4-[1-[[5-(3-acetylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297342
4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 162565796
4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297321
methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 167297298
4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-(3,4,5-trifluorophenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166593268
methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156845980
4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297361
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
1,3-dimethyl-5-[3-(methylaminomethyl)phenoxy]pyrazole-4-carboxamide
CID 106486383
3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 167297303

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 175201609) is 4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is CCc1cccc(Oc2c(C(=O)NC(C)c3ccc(C(=O)O)cc3)c(C)nn2C)c1.
What is the InChIKey of 4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is DPAVRNMCEASSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-5-16-7-6-8-19(13-16)30-22-20(15(3)25-26(22)4)21(27)24-14(2)17-9-11-18(12-10-17)23(28)29/h6-14H,5H2,1-4H3,(H,24,27)(H,28,29).
What are the key properties of 4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 407.47 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 175201609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).