3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid

C14H15N3O4 — CID 64777607

IUPAC3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid
SMILESCNC(=O)c1ccn(CCOc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H15N3O4/c1-15-13(18)12-5-6-17(16-12)7-8-21-11-4-2-3-10(9-11)14(19)20/h2-6,9H,7-8H2,1H3,(H,15,18)(H,19,20)
InChIKeyIVXQJJVULNPSIS-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.02
Rot. Bonds6

About 3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid

3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid (PubChem CID 64777607) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid
PubChem CID64777607
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid
SMILESCNC(=O)c1ccn(CCOc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H15N3O4/c1-15-13(18)12-5-6-17(16-12)7-8-21-11-4-2-3-10(9-11)14(19)20/h2-6,9H,7-8H2,1H3,(H,15,18)(H,19,20)
InChIKeyIVXQJJVULNPSIS-UHFFFAOYSA-N
XLogP1.02
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid (CID 64777607) is 3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid is CNC(=O)c1ccn(CCOc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid?
The InChIKey is IVXQJJVULNPSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-15-13(18)12-5-6-17(16-12)7-8-21-11-4-2-3-10(9-11)14(19)20/h2-6,9H,7-8H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid?
3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 64777607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).