1-(3-ethoxy-2-pyrazol-1-ylcyclobutyl)-2,5-dimethylpyrrole-3-carboxylic acid

C16H21N3O3 — CID 167787843

IUPAC1-(3-ethoxy-2-pyrazol-1-ylcyclobutyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCOC1CC(n2c(C)cc(C(=O)O)c2C)C1n1cccn1
InChIInChI=1S/C16H21N3O3/c1-4-22-14-9-13(15(14)18-7-5-6-17-18)19-10(2)8-12(11(19)3)16(20)21/h5-8,13-15H,4,9H2,1-3H3,(H,20,21)
InChIKeyZFPHOKQKGWRJNA-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.59
Rot. Bonds5

About 1-(3-ethoxy-2-pyrazol-1-ylcyclobutyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(3-ethoxy-2-pyrazol-1-ylcyclobutyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 167787843) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-(3-ethoxy-2-pyrazol-1-ylcyclobutyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxy-2-pyrazol-1-ylcyclobutyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID167787843
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-(3-ethoxy-2-pyrazol-1-ylcyclobutyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCOC1CC(n2c(C)cc(C(=O)O)c2C)C1n1cccn1
InChIInChI=1S/C16H21N3O3/c1-4-22-14-9-13(15(14)18-7-5-6-17-18)19-10(2)8-12(11(19)3)16(20)21/h5-8,13-15H,4,9H2,1-3H3,(H,20,21)
InChIKeyZFPHOKQKGWRJNA-UHFFFAOYSA-N
XLogP2.59
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-2-pyrazol-1-ylcyclobutyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(3-ethoxy-2-pyrazol-1-ylcyclobutyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 167787843) is 1-(3-ethoxy-2-pyrazol-1-ylcyclobutyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxy-2-pyrazol-1-ylcyclobutyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3-ethoxy-2-pyrazol-1-ylcyclobutyl)-2,5-dimethylpyrrole-3-carboxylic acid is CCOC1CC(n2c(C)cc(C(=O)O)c2C)C1n1cccn1.
What is the InChIKey of 1-(3-ethoxy-2-pyrazol-1-ylcyclobutyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is ZFPHOKQKGWRJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-4-22-14-9-13(15(14)18-7-5-6-17-18)19-10(2)8-12(11(19)3)16(20)21/h5-8,13-15H,4,9H2,1-3H3,(H,20,21).
What are the key properties of 1-(3-ethoxy-2-pyrazol-1-ylcyclobutyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(3-ethoxy-2-pyrazol-1-ylcyclobutyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2-pyrazol-1-ylcyclobutyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 167787843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).