2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate

C20H21N3O5 — CID 139070005

IUPAC2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate
SMILESCc1c(/N=C/c2ccccc2OCC(=O)O)c(=O)n(-c2ccccc2)n1C.O
InChIInChI=1S/C20H19N3O4.H2O/c1-14-19(20(26)23(22(14)2)16-9-4-3-5-10-16)21-12-15-8-6-7-11-17(15)27-13-18(24)25;/h3-12H,13H2,1-2H3,(H,24,25);1H2/b21-12+;
InChIKeyJAMNWELOBQPZMI-BFVDCFMLSA-N
MW383.40 g/mol
LogP1.87
Rot. Bonds6

About 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate

2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate (PubChem CID 139070005) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate.

Molecular Properties

Compound Name2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate
PubChem CID139070005
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate
SMILESCc1c(/N=C/c2ccccc2OCC(=O)O)c(=O)n(-c2ccccc2)n1C.O
InChIInChI=1S/C20H19N3O4.H2O/c1-14-19(20(26)23(22(14)2)16-9-4-3-5-10-16)21-12-15-8-6-7-11-17(15)27-13-18(24)25;/h3-12H,13H2,1-2H3,(H,24,25);1H2/b21-12+;
InChIKeyJAMNWELOBQPZMI-BFVDCFMLSA-N
XLogP1.87
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate?
The IUPAC name of 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate (CID 139070005) is 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate.
What is the SMILES notation for 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate?
The canonical SMILES for 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate is Cc1c(/N=C/c2ccccc2OCC(=O)O)c(=O)n(-c2ccccc2)n1C.O.
What is the InChIKey of 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate?
The InChIKey is JAMNWELOBQPZMI-BFVDCFMLSA-N. The full InChI is InChI=1S/C20H19N3O4.H2O/c1-14-19(20(26)23(22(14)2)16-9-4-3-5-10-16)21-12-15-8-6-7-11-17(15)27-13-18(24)25;/h3-12H,13H2,1-2H3,(H,24,25);1H2/b21-12+;.
What are the key properties of 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate?
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate has a molecular weight of 383.40 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate is sourced from PubChem (CID 139070005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).