(2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid

C18H14FN3O4 — CID 136916464

IUPAC(2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1F)c1cc(-c2ccc(O)cc2)n[nH]1
InChIInChI=1S/C18H14FN3O4/c19-13-4-2-1-3-12(13)16(18(25)26)20-17(24)15-9-14(21-22-15)10-5-7-11(23)8-6-10/h1-9,16,23H,(H,20,24)(H,21,22)(H,25,26)/t16-/m0/s1
InChIKeyRSQOZEAEEVHVMY-INIZCTEOSA-N
MW355.33 g/mol
LogP2.48
Rot. Bonds5

About (2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid

(2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid (PubChem CID 136916464) has the molecular formula C18H14FN3O4 and a molecular weight of 355.33 g/mol. Its IUPAC name is (2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid
PubChem CID136916464
Molecular FormulaC18H14FN3O4
Molecular Weight355.33 g/mol
Exact Mass355.10
IUPAC Name(2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1F)c1cc(-c2ccc(O)cc2)n[nH]1
InChIInChI=1S/C18H14FN3O4/c19-13-4-2-1-3-12(13)16(18(25)26)20-17(24)15-9-14(21-22-15)10-5-7-11(23)8-6-10/h1-9,16,23H,(H,20,24)(H,21,22)(H,25,26)/t16-/m0/s1
InChIKeyRSQOZEAEEVHVMY-INIZCTEOSA-N
XLogP2.48
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 136916526
3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 56516161
2-(2-fluorophenyl)-2-(1H-indazole-3-carbonylamino)acetic acid
CID 170858350
(2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 119369536
N-[(2-fluorophenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 17499235
N-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 136808441
2-[(3-fluorobenzoyl)amino]-2-(2-fluorophenyl)acetic acid
CID 75357523
(2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid
CID 104964742
N-[(2,4-difluorophenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 121084055
N'-[2-(2-fluorophenoxy)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 24502827
N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43418024
N'-(2-hydroxybenzoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 27698464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid (CID 136916464) is (2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid is O=C(N[C@H](C(=O)O)c1ccccc1F)c1cc(-c2ccc(O)cc2)n[nH]1.
What is the InChIKey of (2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid?
The InChIKey is RSQOZEAEEVHVMY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14FN3O4/c19-13-4-2-1-3-12(13)16(18(25)26)20-17(24)15-9-14(21-22-15)10-5-7-11(23)8-6-10/h1-9,16,23H,(H,20,24)(H,21,22)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid?
(2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid has a molecular weight of 355.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 136916464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).