3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C26H22FN3O3 — CID 142930188

IUPAC3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cn2nccc2-c2cccc(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C26H22FN3O3/c27-23-10-8-19(9-11-23)21-2-1-3-22(16-21)24-12-15-29-30(24)17-18-4-6-20(7-5-18)26(33)28-14-13-25(31)32/h1-12,15-16H,13-14,17H2,(H,28,33)(H,31,32)
InChIKeyXWLRNHREJZNBKP-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.61
Rot. Bonds8

About 3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 142930188) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID142930188
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cn2nccc2-c2cccc(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C26H22FN3O3/c27-23-10-8-19(9-11-23)21-2-1-3-22(16-21)24-12-15-29-30(24)17-18-4-6-20(7-5-18)26(33)28-14-13-25(31)32/h1-12,15-16H,13-14,17H2,(H,28,33)(H,31,32)
InChIKeyXWLRNHREJZNBKP-UHFFFAOYSA-N
XLogP4.61
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930162
3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11685444
3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11497317
3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930090
3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 58626801
3-[[4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
2-[[3-(4-fluorophenyl)benzoyl]amino]acetic acid
CID 169198623
N-[3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]benzamide
CID 51233551
3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224122
3-[[4-[[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23829153
3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid
CID 67485943
3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851645

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 142930188) is 3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(Cn2nccc2-c2cccc(-c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is XWLRNHREJZNBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c27-23-10-8-19(9-11-23)21-2-1-3-22(16-21)24-12-15-29-30(24)17-18-4-6-20(7-5-18)26(33)28-14-13-25(31)32/h1-12,15-16H,13-14,17H2,(H,28,33)(H,31,32).
What are the key properties of 3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 443.48 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142930188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).