4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid

C19H16N4O2 — CID 70335283

IUPAC4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(-c3cncnc3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C19H16N4O2/c1-3-16-15(8-20)17(18(19(24)25)23(16)2)13-6-4-12(5-7-13)14-9-21-11-22-10-14/h4-7,9-11H,3H2,1-2H3,(H,24,25)
InChIKeyHXLBPOSPUVTZMU-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.28
Rot. Bonds4

About 4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid

4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid (PubChem CID 70335283) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid
PubChem CID70335283
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(-c3cncnc3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C19H16N4O2/c1-3-16-15(8-20)17(18(19(24)25)23(16)2)13-6-4-12(5-7-13)14-9-21-11-22-10-14/h4-7,9-11H,3H2,1-2H3,(H,24,25)
InChIKeyHXLBPOSPUVTZMU-UHFFFAOYSA-N
XLogP3.28
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid (CID 70335283) is 4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid is CCc1c(C#N)c(-c2ccc(-c3cncnc3)cc2)c(C(=O)O)n1C.
What is the InChIKey of 4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is HXLBPOSPUVTZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-3-16-15(8-20)17(18(19(24)25)23(16)2)13-6-4-12(5-7-13)14-9-21-11-22-10-14/h4-7,9-11H,3H2,1-2H3,(H,24,25).
What are the key properties of 4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid?
4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 70335283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).