5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid

C13H14N4O4 — CID 170735674

IUPAC5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid
SMILESCNC(=O)c1[nH]c(C(=O)O)cc1OC(C)c1ccnnc1
InChIInChI=1S/C13H14N4O4/c1-7(8-3-4-15-16-6-8)21-10-5-9(13(19)20)17-11(10)12(18)14-2/h3-7,17H,1-2H3,(H,14,18)(H,19,20)
InChIKeyWZPQZKRWWKJSSQ-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.00
Rot. Bonds5

About 5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid

5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid (PubChem CID 170735674) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid
PubChem CID170735674
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid
SMILESCNC(=O)c1[nH]c(C(=O)O)cc1OC(C)c1ccnnc1
InChIInChI=1S/C13H14N4O4/c1-7(8-3-4-15-16-6-8)21-10-5-9(13(19)20)17-11(10)12(18)14-2/h3-7,17H,1-2H3,(H,14,18)(H,19,20)
InChIKeyWZPQZKRWWKJSSQ-UHFFFAOYSA-N
XLogP1.00
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-methyl-3-(1-phenylethoxy)-5-N-propan-2-yl-1H-pyrrole-2,5-dicarboxamide
CID 174177876
5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735431
2-N-methyl-5-N-(oxetan-3-yl)-3-(1-phenylethoxy)-1H-pyrrole-2,5-dicarboxamide
CID 170735550
5-N-(3,3-difluorocyclobutyl)-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735617
5-N-(4-hydroxycyclohexyl)-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 174178510
ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate
CID 170735608
5-N-[(1S,3S)-3-hydroxycyclopentyl]-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735592
3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735513
3-[1-(4-cyanophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735497
3-[(1S)-1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735492
5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen
CID 170735779
5-N-ethyl-3-[(1R)-1-(3-methoxyphenyl)ethoxy]-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735483

Frequently Asked Questions

What is the IUPAC name of 5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid (CID 170735674) is 5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid is CNC(=O)c1[nH]c(C(=O)O)cc1OC(C)c1ccnnc1.
What is the InChIKey of 5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid?
The InChIKey is WZPQZKRWWKJSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-7(8-3-4-15-16-6-8)21-10-5-9(13(19)20)17-11(10)12(18)14-2/h3-7,17H,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid?
5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 170735674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).