3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid

C13H18N2O3 — CID 113466119

IUPAC3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid
SMILESC/C=C/CCNC(=O)c1c(C)[nH]c(C(=O)O)c1C
InChIInChI=1S/C13H18N2O3/c1-4-5-6-7-14-12(16)10-8(2)11(13(17)18)15-9(10)3/h4-5,15H,6-7H2,1-3H3,(H,14,16)(H,17,18)/b5-4+
InChIKeyLABZWVIRWUJBOQ-SNAWJCMRSA-N
MW250.30 g/mol
LogP2.03
Rot. Bonds5

About 3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 113466119) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID113466119
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid
SMILESC/C=C/CCNC(=O)c1c(C)[nH]c(C(=O)O)c1C
InChIInChI=1S/C13H18N2O3/c1-4-5-6-7-14-12(16)10-8(2)11(13(17)18)15-9(10)3/h4-5,15H,6-7H2,1-3H3,(H,14,16)(H,17,18)/b5-4+
InChIKeyLABZWVIRWUJBOQ-SNAWJCMRSA-N
XLogP2.03
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-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

3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
CID 114101644
3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid
CID 106406185
4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 118786993
3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
CID 106406057
5-acetyl-2,4-dimethyl-N-[2-(5-methylfuran-2-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 90651281
2,4-dimethyl-5-[2-[methyl(methylsulfonyl)amino]ethylcarbamoyl]-1H-pyrrole-3-carboxylic acid
CID 91839034
2-fluoro-6-iodo-N-pent-3-enylbenzamide
CID 71918677
N-[(E)-pent-3-enyl]-2H-triazole-4-carboxamide
CID 115628382
N-[2-(dimethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 54380946
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628231
3-methoxy-4-methyl-N-[(E)-pent-3-enyl]benzamide
CID 115628304
2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697444

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid (CID 113466119) is 3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid is C/C=C/CCNC(=O)c1c(C)[nH]c(C(=O)O)c1C.
What is the InChIKey of 3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is LABZWVIRWUJBOQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-5-6-7-14-12(16)10-8(2)11(13(17)18)15-9(10)3/h4-5,15H,6-7H2,1-3H3,(H,14,16)(H,17,18)/b5-4+.
What are the key properties of 3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 113466119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).