(3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C21H20FN3O4 — CID 53308743

IUPAC(3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
InChIInChI=1S/C21H20FN3O4/c1-13-7-3-4-8-14(13)16(12-20(26)27)23-21(28)17-11-19(29-2)25(24-17)18-10-6-5-9-15(18)22/h3-11,16H,12H2,1-2H3,(H,23,28)(H,26,27)/t16-/m0/s1
InChIKeyRQQTYVIPHKLYFS-INIZCTEOSA-N
MW397.41 g/mol
LogP3.27
Rot. Bonds7

About (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 53308743) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID53308743
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name(3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
InChIInChI=1S/C21H20FN3O4/c1-13-7-3-4-8-14(13)16(12-20(26)27)23-21(28)17-11-19(29-2)25(24-17)18-10-6-5-9-15(18)22/h3-11,16H,12H2,1-2H3,(H,23,28)(H,26,27)/t16-/m0/s1
InChIKeyRQQTYVIPHKLYFS-INIZCTEOSA-N
XLogP3.27
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(2-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 23648003
(3R,5S)-6-{[1-(4-fluorophenyl)-3-[(2-phenylethyl)carbamoyl]-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996683
sodium (3R,5R)-7-[1-(4-fluorophenyl)-3-{[(4-methoxyphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoate
CID 59831933
(3s)-3-({[1-(2-Fluorophenyl)-5-{[(2r)-2-Hydroxy-3,3-Dimethylbutyl]oxy}-1h-Pyrazol-3-Yl]carbonyl}amino)-3-(2-Methylphenyl)propanoic Acid
CID 60182323
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 24754671
(3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 67362057
(S)-3-{[5-(3,3-Dimethyl-2-oxo-butoxy)-1-(2-fluoro-phenyl)-1H-pyrazole-3-carbonyl]-amino}-3-o-tolyl-propionic acid
CID 67362073
(3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67362514
(3S)-3-(2,4-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67362517
(3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71449876
(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71455231
(3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71458887

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 53308743) is (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F.
What is the InChIKey of (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is RQQTYVIPHKLYFS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-13-7-3-4-8-14(13)16(12-20(26)27)23-21(28)17-11-19(29-2)25(24-17)18-10-6-5-9-15(18)22/h3-11,16H,12H2,1-2H3,(H,23,28)(H,26,27)/t16-/m0/s1.
What are the key properties of (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 397.41 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 53308743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).