3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid

C22H22FN3O5 — CID 53341320

IUPAC3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2cc(OC)n(-c3ccccc3F)n2)c(C)c1
InChIInChI=1S/C22H22FN3O5/c1-13-10-14(30-2)8-9-15(13)17(12-21(27)28)24-22(29)18-11-20(31-3)26(25-18)19-7-5-4-6-16(19)23/h4-11,17H,12H2,1-3H3,(H,24,29)(H,27,28)
InChIKeyDWCMQXNLUGCBOA-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.28
Rot. Bonds8

About 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid

3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid (PubChem CID 53341320) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid
PubChem CID53341320
Molecular FormulaC22H22FN3O5
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2cc(OC)n(-c3ccccc3F)n2)c(C)c1
InChIInChI=1S/C22H22FN3O5/c1-13-10-14(30-2)8-9-15(13)17(12-21(27)28)24-22(29)18-11-20(31-3)26(25-18)19-7-5-4-6-16(19)23/h4-11,17H,12H2,1-3H3,(H,24,29)(H,27,28)
InChIKeyDWCMQXNLUGCBOA-UHFFFAOYSA-N
XLogP3.28
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
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
sodium (3R,5R)-7-[1-(4-fluorophenyl)-3-{[(4-methoxyphenyl)methyl](methyl)carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoate
CID 59831965
(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
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 24754752
N-(4-methoxybenzyl)-3-methyl-1-phenyl-1H-pyrazole-5-carboxamide
CID 5015296
3-(4-(1-(3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid
CID 10461326
(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-[[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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid?
The IUPAC name of 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid (CID 53341320) is 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2cc(OC)n(-c3ccccc3F)n2)c(C)c1.
What is the InChIKey of 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid?
The InChIKey is DWCMQXNLUGCBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5/c1-13-10-14(30-2)8-9-15(13)17(12-21(27)28)24-22(29)18-11-20(31-3)26(25-18)19-7-5-4-6-16(19)23/h4-11,17H,12H2,1-3H3,(H,24,29)(H,27,28).
What are the key properties of 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid?
3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid has a molecular weight of 427.43 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid is sourced from PubChem (CID 53341320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).