4-[6-[ethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylic acid

C14H13N7O3S — CID 123859355

IUPAC4-[6-[ethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylic acid
SMILESCCNC(=O)N(S)c1ccc2ncc(-c3cnn(C(=O)O)c3)nc2n1
InChIInChI=1S/C14H13N7O3S/c1-2-15-13(22)21(25)11-4-3-9-12(19-11)18-10(6-16-9)8-5-17-20(7-8)14(23)24/h3-7,25H,2H2,1H3,(H,15,22)(H,23,24)
InChIKeyIUWNIVYVXAAFDR-UHFFFAOYSA-N
MW359.37 g/mol
LogP1.80
Rot. Bonds3

About 4-[6-[ethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylic acid

4-[6-[ethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylic acid (PubChem CID 123859355) has the molecular formula C14H13N7O3S and a molecular weight of 359.37 g/mol. Its IUPAC name is 4-[6-[ethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[ethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylic acid
PubChem CID123859355
Molecular FormulaC14H13N7O3S
Molecular Weight359.37 g/mol
Exact Mass359.08
IUPAC Name4-[6-[ethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylic acid
SMILESCCNC(=O)N(S)c1ccc2ncc(-c3cnn(C(=O)O)c3)nc2n1
InChIInChI=1S/C14H13N7O3S/c1-2-15-13(22)21(25)11-4-3-9-12(19-11)18-10(6-16-9)8-5-17-20(7-8)14(23)24/h3-7,25H,2H2,1H3,(H,15,22)(H,23,24)
InChIKeyIUWNIVYVXAAFDR-UHFFFAOYSA-N
XLogP1.80
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 87656267
1-[3-(3,5-dichloroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea
CID 87656190
1-[3-(3-acetylanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea
CID 87655567
ethyl 4-[6-[cyclopropylmethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylate
CID 88993969
1-[3-(3-chloroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea
CID 87654657
3-(cyclopropylmethyl)-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88994091
3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide
CID 88993990
1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88992754
1-[3-(2,5-dichloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethyl-1-sulfanylurea
CID 87654467
1-ethyl-3-[3-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea
CID 66556950
1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88992691
3-cyclopentyl-1-[3-[5-(ethoxymethoxymethyl)furan-2-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88994304

Frequently Asked Questions

What is the IUPAC name of 4-[6-[ethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylic acid?
The IUPAC name of 4-[6-[ethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylic acid (CID 123859355) is 4-[6-[ethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylic acid.
What is the SMILES notation for 4-[6-[ethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylic acid?
The canonical SMILES for 4-[6-[ethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylic acid is CCNC(=O)N(S)c1ccc2ncc(-c3cnn(C(=O)O)c3)nc2n1.
What is the InChIKey of 4-[6-[ethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylic acid?
The InChIKey is IUWNIVYVXAAFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O3S/c1-2-15-13(22)21(25)11-4-3-9-12(19-11)18-10(6-16-9)8-5-17-20(7-8)14(23)24/h3-7,25H,2H2,1H3,(H,15,22)(H,23,24).
What are the key properties of 4-[6-[ethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylic acid?
4-[6-[ethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylic acid has a molecular weight of 359.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[ethylcarbamoyl(sulfanyl)amino]pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylic acid is sourced from PubChem (CID 123859355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).