3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid

C12H14N4O4 — CID 106406185

IUPAC3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)NCCc1ncon1
InChIInChI=1S/C12H14N4O4/c1-6-9(7(2)15-10(6)12(18)19)11(17)13-4-3-8-14-5-20-16-8/h5,15H,3-4H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyDTQRXYPJBSNEKI-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.69
Rot. Bonds5

About 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 106406185) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID106406185
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)NCCc1ncon1
InChIInChI=1S/C12H14N4O4/c1-6-9(7(2)15-10(6)12(18)19)11(17)13-4-3-8-14-5-20-16-8/h5,15H,3-4H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyDTQRXYPJBSNEKI-UHFFFAOYSA-N
XLogP0.69
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-3-carbaldehyde
CID 137014715
ethyl 4-({isopropyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 28395201
2-methoxyethyl 2,4-dimethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 47087016
methyl 2-methyl-5-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylcarbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
CID 49031810
ethyl 4-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 70726552
methyl 2-methyl-5-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
CID 75447586
3,5-dimethyl-4-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid
CID 81622732
3,5-dimethyl-4-(2H-tetrazol-5-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylic acid
CID 81622803
4-(1H-imidazol-5-ylmethylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81622811
3,5-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
CID 81622946
3,5-dimethyl-4-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-1H-pyrrole-2-carboxylic acid
CID 81623032
4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81623171

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid (CID 106406185) is 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1C(=O)NCCc1ncon1.
What is the InChIKey of 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is DTQRXYPJBSNEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-6-9(7(2)15-10(6)12(18)19)11(17)13-4-3-8-14-5-20-16-8/h5,15H,3-4H2,1-2H3,(H,13,17)(H,18,19).
What are the key properties of 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 278.27 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 106406185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).