3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid

C13H13N5O5 — CID 2811391

IUPAC3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1nccnc1C(=O)O
InChIInChI=1S/C13H13N5O5/c1-3-23-13(22)7-6-16-18(2)10(7)17-11(19)8-9(12(20)21)15-5-4-14-8/h4-6H,3H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyLFSHLOXNXRWCMQ-UHFFFAOYSA-N
MW319.28 g/mol
LogP0.34
Rot. Bonds5

About 3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid

3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 2811391) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is 3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID2811391
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC Name3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1nccnc1C(=O)O
InChIInChI=1S/C13H13N5O5/c1-3-23-13(22)7-6-16-18(2)10(7)17-11(19)8-9(12(20)21)15-5-4-14-8/h4-6H,3H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyLFSHLOXNXRWCMQ-UHFFFAOYSA-N
XLogP0.34
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19266324
ethyl 5-[(4,5-dibromo-1H-pyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19508632
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19475977
ethyl 5-[(1,3-dimethylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19474982
ethyl 1-methyl-5-(pyrazin-2-ylcarbamoylamino)pyrazole-4-carboxylate
CID 110492422
ethyl 5-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19263477
ethyl 5-(2,2-dimethylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110460718
ethyl 5-(3-methoxypropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110480553
ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761486
ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19268377
ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19477093
ethyl 5-[(3,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761476

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid (CID 2811391) is 3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid is CCOC(=O)c1cnn(C)c1NC(=O)c1nccnc1C(=O)O.
What is the InChIKey of 3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is LFSHLOXNXRWCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-3-23-13(22)7-6-16-18(2)10(7)17-11(19)8-9(12(20)21)15-5-4-14-8/h4-6H,3H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid?
3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 2811391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).