3-[(2-amino-3-hydroxypropanoyl)amino]-5-methyl-1H-pyrazole-4-carboxylic acid

C8H12N4O4 — CID 110480754

IUPAC3-[(2-amino-3-hydroxypropanoyl)amino]-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(NC(=O)C(N)CO)c1C(=O)O
InChIInChI=1S/C8H12N4O4/c1-3-5(8(15)16)6(12-11-3)10-7(14)4(9)2-13/h4,13H,2,9H2,1H3,(H,15,16)(H2,10,11,12,14)
InChIKeyNBPDXVPHSPUZFY-UHFFFAOYSA-N
MW228.21 g/mol
LogP-1.33
Rot. Bonds4

About 3-[(2-amino-3-hydroxypropanoyl)amino]-5-methyl-1H-pyrazole-4-carboxylic acid

3-[(2-amino-3-hydroxypropanoyl)amino]-5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 110480754) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 3-[(2-amino-3-hydroxypropanoyl)amino]-5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-amino-3-hydroxypropanoyl)amino]-5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID110480754
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name3-[(2-amino-3-hydroxypropanoyl)amino]-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(NC(=O)C(N)CO)c1C(=O)O
InChIInChI=1S/C8H12N4O4/c1-3-5(8(15)16)6(12-11-3)10-7(14)4(9)2-13/h4,13H,2,9H2,1H3,(H,15,16)(H2,10,11,12,14)
InChIKeyNBPDXVPHSPUZFY-UHFFFAOYSA-N
XLogP-1.33
TPSA141.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-3-(propanoylamino)-1H-pyrazole-4-carboxylic acid
CID 110477564
3-[[2-(dimethylamino)acetyl]amino]-5-methyl-1H-pyrazole-4-carboxylic acid
CID 110479872
2-amino-N-(4,5-dimethyl-1H-pyrazol-3-yl)butanamide
CID 104618696
2-amino-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-methoxypropanamide
CID 104618673
5-methyl-3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid
CID 110479400
(2S)-2-amino-N-(4,5-dimethyl-1H-pyrazol-3-yl)hexanamide
CID 107146509
2-amino-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methoxypentanamide
CID 104618869
3-(2,6-diethylanilino)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 19847535
ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
CID 110461283
ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate
CID 110460684
ethyl 3-[[2-(dimethylamino)acetyl]amino]-5-methyl-1H-pyrazole-4-carboxylate
CID 110479738
3-amino-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methoxypropanamide
CID 106113701

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-hydroxypropanoyl)amino]-5-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-[(2-amino-3-hydroxypropanoyl)amino]-5-methyl-1H-pyrazole-4-carboxylic acid (CID 110480754) is 3-[(2-amino-3-hydroxypropanoyl)amino]-5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2-amino-3-hydroxypropanoyl)amino]-5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(2-amino-3-hydroxypropanoyl)amino]-5-methyl-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(NC(=O)C(N)CO)c1C(=O)O.
What is the InChIKey of 3-[(2-amino-3-hydroxypropanoyl)amino]-5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is NBPDXVPHSPUZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-3-5(8(15)16)6(12-11-3)10-7(14)4(9)2-13/h4,13H,2,9H2,1H3,(H,15,16)(H2,10,11,12,14).
What are the key properties of 3-[(2-amino-3-hydroxypropanoyl)amino]-5-methyl-1H-pyrazole-4-carboxylic acid?
3-[(2-amino-3-hydroxypropanoyl)amino]-5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 228.21 g/mol, XLogP of -1.33, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-hydroxypropanoyl)amino]-5-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 110480754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).