5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

C11H15N3O5S — CID 44823930

IUPAC5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCSCCC(NC(=O)c1c(C(=O)O)cnn1C)C(=O)O
InChIInChI=1S/C11H15N3O5S/c1-14-8(6(5-12-14)10(16)17)9(15)13-7(11(18)19)3-4-20-2/h5,7H,3-4H2,1-2H3,(H,13,15)(H,16,17)(H,18,19)
InChIKeySMRURMNKQDHGIJ-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.05
Rot. Bonds7

About 5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 44823930) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID44823930
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCSCCC(NC(=O)c1c(C(=O)O)cnn1C)C(=O)O
InChIInChI=1S/C11H15N3O5S/c1-14-8(6(5-12-14)10(16)17)9(15)13-7(11(18)19)3-4-20-2/h5,7H,3-4H2,1-2H3,(H,13,15)(H,16,17)(H,18,19)
InChIKeySMRURMNKQDHGIJ-UHFFFAOYSA-N
XLogP0.05
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-5-(6-methylheptan-2-ylcarbamoyl)pyrazole-4-carboxylic acid
CID 44823900
5-(ethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19623680
(2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106037970
(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 107971719
(2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 126446498
(2R)-2-[(3-hydroxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906495
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104906339
(2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906391
(2R)-2-[(4-methyl-1,2-oxazole-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906343
(2R)-5-amino-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 28779169
(2S)-2-[(4-chloro-6-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114036564

Frequently Asked Questions

What is the IUPAC name of 5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 44823930) is 5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is CSCCC(NC(=O)c1c(C(=O)O)cnn1C)C(=O)O.
What is the InChIKey of 5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is SMRURMNKQDHGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-14-8(6(5-12-14)10(16)17)9(15)13-7(11(18)19)3-4-20-2/h5,7H,3-4H2,1-2H3,(H,13,15)(H,16,17)(H,18,19).
What are the key properties of 5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 301.32 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 44823930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).