2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid

C13H17NO2 — CID 84756020

IUPAC2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid
SMILESC#CCn1ccc(C(=O)O)c1C(CC)CC
InChIInChI=1S/C13H17NO2/c1-4-8-14-9-7-11(13(15)16)12(14)10(5-2)6-3/h1,7,9-10H,5-6,8H2,2-3H3,(H,15,16)
InChIKeyLAECQYVIVVCNLG-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.72
Rot. Bonds5

About 2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid

2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid (PubChem CID 84756020) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid
PubChem CID84756020
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid
SMILESC#CCn1ccc(C(=O)O)c1C(CC)CC
InChIInChI=1S/C13H17NO2/c1-4-8-14-9-7-11(13(15)16)12(14)10(5-2)6-3/h1,7,9-10H,5-6,8H2,2-3H3,(H,15,16)
InChIKeyLAECQYVIVVCNLG-UHFFFAOYSA-N
XLogP2.72
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid
CID 84756015
1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid
CID 84755993
1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid
CID 174724304
2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid
CID 82902412
1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid
CID 130573287
1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756081
1-ethyl-2-(2-methylpropyl)pyrrole-3-carboxylic acid
CID 84755886
1-[(4-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756069
1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid
CID 84755749
2-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477999
2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid
CID 175115762
2-methyl-1-pentylpyrrole-3-carboxylic acid
CID 84618035

Frequently Asked Questions

What is the IUPAC name of 2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid?
The IUPAC name of 2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid (CID 84756020) is 2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid is C#CCn1ccc(C(=O)O)c1C(CC)CC.
What is the InChIKey of 2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid?
The InChIKey is LAECQYVIVVCNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-8-14-9-7-11(13(15)16)12(14)10(5-2)6-3/h1,7,9-10H,5-6,8H2,2-3H3,(H,15,16).
What are the key properties of 2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid?
2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid is sourced from PubChem (CID 84756020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).