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

C12H14N4O4 — CID 106406057

IUPAC3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1nc(CNC(=O)c2c(C)[nH]c(C(=O)O)c2C)no1
InChIInChI=1S/C12H14N4O4/c1-5-9(6(2)14-10(5)12(18)19)11(17)13-4-8-15-7(3)20-16-8/h14H,4H2,1-3H3,(H,13,17)(H,18,19)
InChIKeyMEKJDTJULYCQQW-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.95
Rot. Bonds4

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

3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 106406057) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID106406057
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1nc(CNC(=O)c2c(C)[nH]c(C(=O)O)c2C)no1
InChIInChI=1S/C12H14N4O4/c1-5-9(6(2)14-10(5)12(18)19)11(17)13-4-8-15-7(3)20-16-8/h14H,4H2,1-3H3,(H,13,17)(H,18,19)
InChIKeyMEKJDTJULYCQQW-UHFFFAOYSA-N
XLogP0.95
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid with MolForge

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Related Compounds

3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid
CID 106406185
6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 103790332
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxopropanamide
CID 130667873
3,5-dihydroxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 103892543
4-tert-butyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 4233230
3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid
CID 113466119
2-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
CID 103881620
4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 106391325
4-hydrazinyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 106409201
5-acetyl-N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91792727
2-methyl-2-(methylamino)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
CID 106396588
(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
CID 106401708

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid (CID 106406057) is 3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid is Cc1nc(CNC(=O)c2c(C)[nH]c(C(=O)O)c2C)no1.
What is the InChIKey of 3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is MEKJDTJULYCQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-5-9(6(2)14-10(5)12(18)19)11(17)13-4-8-15-7(3)20-16-8/h14H,4H2,1-3H3,(H,13,17)(H,18,19).
What are the key properties of 3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 278.27 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 106406057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).