2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid

C14H14N2O3 — CID 87678741

IUPAC2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
SMILESCC(C)c1c(-c2ccncc2)[nH]c(C=O)c1C(=O)O
InChIInChI=1S/C14H14N2O3/c1-8(2)11-12(14(18)19)10(7-17)16-13(11)9-3-5-15-6-4-9/h3-8,16H,1-2H3,(H,18,19)
InChIKeyICCGCXVWENVXEF-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.71
Rot. Bonds4

About 2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid

2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid (PubChem CID 87678741) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
PubChem CID87678741
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
SMILESCC(C)c1c(-c2ccncc2)[nH]c(C=O)c1C(=O)O
InChIInChI=1S/C14H14N2O3/c1-8(2)11-12(14(18)19)10(7-17)16-13(11)9-3-5-15-6-4-9/h3-8,16H,1-2H3,(H,18,19)
InChIKeyICCGCXVWENVXEF-UHFFFAOYSA-N
XLogP2.71
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid (CID 87678741) is 2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid is CC(C)c1c(-c2ccncc2)[nH]c(C=O)c1C(=O)O.
What is the InChIKey of 2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid?
The InChIKey is ICCGCXVWENVXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-8(2)11-12(14(18)19)10(7-17)16-13(11)9-3-5-15-6-4-9/h3-8,16H,1-2H3,(H,18,19).
What are the key properties of 2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid?
2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 87678741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).