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

C20H19N3O4 — CID 57124249

IUPAC4-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)-(methylideneamino)oxymethyl]benzoic acid
SMILESC=NOC(c1ccc(C(=O)O)cc1)c1c(C)nn(C)c1Oc1ccccc1
InChIInChI=1S/C20H19N3O4/c1-13-17(19(23(3)22-13)26-16-7-5-4-6-8-16)18(27-21-2)14-9-11-15(12-10-14)20(24)25/h4-12,18H,2H2,1,3H3,(H,24,25)
InChIKeyVXJDRPGBZGNYOM-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.94
Rot. Bonds7

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

4-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)-(methylideneamino)oxymethyl]benzoic acid (PubChem CID 57124249) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)-(methylideneamino)oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)-(methylideneamino)oxymethyl]benzoic acid
PubChem CID57124249
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name4-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)-(methylideneamino)oxymethyl]benzoic acid
SMILESC=NOC(c1ccc(C(=O)O)cc1)c1c(C)nn(C)c1Oc1ccccc1
InChIInChI=1S/C20H19N3O4/c1-13-17(19(23(3)22-13)26-16-7-5-4-6-8-16)18(27-21-2)14-9-11-15(12-10-14)20(24)25/h4-12,18H,2H2,1,3H3,(H,24,25)
InChIKeyVXJDRPGBZGNYOM-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
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-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)-(methylideneamino)oxymethyl]benzoic acid?
The IUPAC name of 4-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)-(methylideneamino)oxymethyl]benzoic acid (CID 57124249) is 4-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)-(methylideneamino)oxymethyl]benzoic acid.
What is the SMILES notation for 4-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)-(methylideneamino)oxymethyl]benzoic acid?
The canonical SMILES for 4-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)-(methylideneamino)oxymethyl]benzoic acid is C=NOC(c1ccc(C(=O)O)cc1)c1c(C)nn(C)c1Oc1ccccc1.
What is the InChIKey of 4-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)-(methylideneamino)oxymethyl]benzoic acid?
The InChIKey is VXJDRPGBZGNYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-17(19(23(3)22-13)26-16-7-5-4-6-8-16)18(27-21-2)14-9-11-15(12-10-14)20(24)25/h4-12,18H,2H2,1,3H3,(H,24,25).
What are the key properties of 4-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)-(methylideneamino)oxymethyl]benzoic acid?
4-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)-(methylideneamino)oxymethyl]benzoic acid has a molecular weight of 365.39 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)-(methylideneamino)oxymethyl]benzoic acid is sourced from PubChem (CID 57124249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).