4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid

C20H19N3O4 — CID 101126861

IUPAC4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid
SMILESCc1nn(C)c(Oc2ccccc2)c1/C=N\OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19N3O4/c1-14-18(19(23(2)22-14)27-17-6-4-3-5-7-17)12-21-26-13-15-8-10-16(11-9-15)20(24)25/h3-12H,13H2,1-2H3,(H,24,25)/b21-12-
InChIKeyZGSVZVKVXOZKSG-MTJSOVHGSA-N
MW365.39 g/mol
LogP3.77
Rot. Bonds7

About 4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid

4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid (PubChem CID 101126861) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid
PubChem CID101126861
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid
SMILESCc1nn(C)c(Oc2ccccc2)c1/C=N\OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19N3O4/c1-14-18(19(23(2)22-14)27-17-6-4-3-5-7-17)12-21-26-13-15-8-10-16(11-9-15)20(24)25/h3-12H,13H2,1-2H3,(H,24,25)/b21-12-
InChIKeyZGSVZVKVXOZKSG-MTJSOVHGSA-N
XLogP3.77
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid?
The IUPAC name of 4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid (CID 101126861) is 4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid is Cc1nn(C)c(Oc2ccccc2)c1/C=N\OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid?
The InChIKey is ZGSVZVKVXOZKSG-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-14-18(19(23(2)22-14)27-17-6-4-3-5-7-17)12-21-26-13-15-8-10-16(11-9-15)20(24)25/h3-12H,13H2,1-2H3,(H,24,25)/b21-12-.
What are the key properties of 4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid?
4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid has a molecular weight of 365.39 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid is sourced from PubChem (CID 101126861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).