2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid

C14H13N3O4 — CID 63758742

IUPAC2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid
SMILESCOc1ccc(Oc2c(C#N)c(C)nn2C)c(C(=O)O)c1
InChIInChI=1S/C14H13N3O4/c1-8-11(7-15)13(17(2)16-8)21-12-5-4-9(20-3)6-10(12)14(18)19/h4-6H,1-3H3,(H,18,19)
InChIKeyTVQCUZUSHXGNQE-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.10
Rot. Bonds4

About 2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid

2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid (PubChem CID 63758742) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid
PubChem CID63758742
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid
SMILESCOc1ccc(Oc2c(C#N)c(C)nn2C)c(C(=O)O)c1
InChIInChI=1S/C14H13N3O4/c1-8-11(7-15)13(17(2)16-8)21-12-5-4-9(20-3)6-10(12)14(18)19/h4-6H,1-3H3,(H,18,19)
InChIKeyTVQCUZUSHXGNQE-UHFFFAOYSA-N
XLogP2.10
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid?
The IUPAC name of 2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid (CID 63758742) is 2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid.
What is the SMILES notation for 2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid?
The canonical SMILES for 2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid is COc1ccc(Oc2c(C#N)c(C)nn2C)c(C(=O)O)c1.
What is the InChIKey of 2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid?
The InChIKey is TVQCUZUSHXGNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-8-11(7-15)13(17(2)16-8)21-12-5-4-9(20-3)6-10(12)14(18)19/h4-6H,1-3H3,(H,18,19).
What are the key properties of 2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid?
2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid has a molecular weight of 287.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid is sourced from PubChem (CID 63758742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).