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

C19H17N3O4 — CID 136916526

IUPAC(2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccc(O)cc2)n[nH]1
InChIInChI=1S/C19H17N3O4/c23-14-8-6-13(7-9-14)15-11-16(22-21-15)18(24)20-17(19(25)26)10-12-4-2-1-3-5-12/h1-9,11,17,23H,10H2,(H,20,24)(H,21,22)(H,25,26)/t17-/m0/s1
InChIKeyDHLIZCINSBFZFU-KRWDZBQOSA-N
MW351.36 g/mol
LogP2.21
Rot. Bonds6

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

(2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 136916526) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID136916526
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccc(O)cc2)n[nH]1
InChIInChI=1S/C19H17N3O4/c23-14-8-6-13(7-9-14)15-11-16(22-21-15)18(24)20-17(19(25)26)10-12-4-2-1-3-5-12/h1-9,11,17,23H,10H2,(H,20,24)(H,21,22)(H,25,26)/t17-/m0/s1
InChIKeyDHLIZCINSBFZFU-KRWDZBQOSA-N
XLogP2.21
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid (CID 136916526) is (2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccc(O)cc2)n[nH]1.
What is the InChIKey of (2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is DHLIZCINSBFZFU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17N3O4/c23-14-8-6-13(7-9-14)15-11-16(22-21-15)18(24)20-17(19(25)26)10-12-4-2-1-3-5-12/h1-9,11,17,23H,10H2,(H,20,24)(H,21,22)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 351.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 136916526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).