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

C22H22FN3O4 — CID 71449876

IUPAC(3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCCOc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
InChIInChI=1S/C22H22FN3O4/c1-3-30-20-12-18(25-26(20)19-11-7-6-10-16(19)23)22(29)24-17(13-21(27)28)15-9-5-4-8-14(15)2/h4-12,17H,3,13H2,1-2H3,(H,24,29)(H,27,28)/t17-/m0/s1
InChIKeyMLFFCILPEDOIHN-KRWDZBQOSA-N
MW411.43 g/mol
LogP3.66
Rot. Bonds8

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

(3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 71449876) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is (3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID71449876
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name(3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCCOc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
InChIInChI=1S/C22H22FN3O4/c1-3-30-20-12-18(25-26(20)19-11-7-6-10-16(19)23)22(29)24-17(13-21(27)28)15-9-5-4-8-14(15)2/h4-12,17H,3,13H2,1-2H3,(H,24,29)(H,27,28)/t17-/m0/s1
InChIKeyMLFFCILPEDOIHN-KRWDZBQOSA-N
XLogP3.66
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-3-{[1-(2-Fluoro-phenyl)-5-methoxy-1H-pyrazole-3-carbonyl]-amino}-3-(2-methyl-phenyl)-propionic acid
CID 53308743
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(3-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996993
(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-{[(3-methoxyphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996369
(3R,5S)-6-{[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996370
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(4-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996371
(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
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(2-methoxyphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996839
(3R,5S)-6-{[3-(butylcarbamoyl)-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11997155
(3R,5S)-6-({3-[(cyclohexylmethyl)carbamoyl]-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl}oxy)-3,5-dihydroxyhexanoic acid
CID 23648004
(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
(3R,5S)-6-[(3-{[(2,3-difluorophenyl)methyl]carbamoyl}-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl)oxy]-3,5-dihydroxyhexanoic acid
CID 11996995

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 71449876) is (3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is CCOc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F.
What is the InChIKey of (3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is MLFFCILPEDOIHN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-3-30-20-12-18(25-26(20)19-11-7-6-10-16(19)23)22(29)24-17(13-21(27)28)15-9-5-4-8-14(15)2/h4-12,17H,3,13H2,1-2H3,(H,24,29)(H,27,28)/t17-/m0/s1.
What are the key properties of (3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 411.43 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 71449876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).