2-hydroxy-2-[2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]butanedioic acid

C15H16N2O5 — CID 177382802

IUPAC2-hydroxy-2-[2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]butanedioic acid
SMILESO=C(O)CC(O)(CCc1ccc(-c2ccn[nH]2)cc1)C(=O)O
InChIInChI=1S/C15H16N2O5/c18-13(19)9-15(22,14(20)21)7-5-10-1-3-11(4-2-10)12-6-8-16-17-12/h1-4,6,8,22H,5,7,9H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyCRAOEEPMIIIBKD-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.30
Rot. Bonds7

About 2-hydroxy-2-[2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]butanedioic acid

2-hydroxy-2-[2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]butanedioic acid (PubChem CID 177382802) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-hydroxy-2-[2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]butanedioic acid
PubChem CID177382802
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name2-hydroxy-2-[2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]butanedioic acid
SMILESO=C(O)CC(O)(CCc1ccc(-c2ccn[nH]2)cc1)C(=O)O
InChIInChI=1S/C15H16N2O5/c18-13(19)9-15(22,14(20)21)7-5-10-1-3-11(4-2-10)12-6-8-16-17-12/h1-4,6,8,22H,5,7,9H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyCRAOEEPMIIIBKD-UHFFFAOYSA-N
XLogP1.30
TPSA123.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]butanedioic acid (CID 177382802) is 2-hydroxy-2-[2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]butanedioic acid is O=C(O)CC(O)(CCc1ccc(-c2ccn[nH]2)cc1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]butanedioic acid?
The InChIKey is CRAOEEPMIIIBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c18-13(19)9-15(22,14(20)21)7-5-10-1-3-11(4-2-10)12-6-8-16-17-12/h1-4,6,8,22H,5,7,9H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-hydroxy-2-[2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]butanedioic acid?
2-hydroxy-2-[2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]butanedioic acid has a molecular weight of 304.30 g/mol, XLogP of 1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]butanedioic acid is sourced from PubChem (CID 177382802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).