5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1-methylpyrazole-4-carboxylic acid

C9H13N5O4 — CID 110482803

IUPAC5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1NC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C9H13N5O4/c1-14-7(4(3-12-14)9(17)18)13-8(16)5(10)2-6(11)15/h3,5H,2,10H2,1H3,(H2,11,15)(H,13,16)(H,17,18)/t5-/m0/s1
InChIKeyMZOUPUHNVWKWLM-YFKPBYRVSA-N
MW255.23 g/mol
LogP-1.74
Rot. Bonds5

About 5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1-methylpyrazole-4-carboxylic acid

5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1-methylpyrazole-4-carboxylic acid (PubChem CID 110482803) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1-methylpyrazole-4-carboxylic acid
PubChem CID110482803
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1NC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C9H13N5O4/c1-14-7(4(3-12-14)9(17)18)13-8(16)5(10)2-6(11)15/h3,5H,2,10H2,1H3,(H2,11,15)(H,13,16)(H,17,18)/t5-/m0/s1
InChIKeyMZOUPUHNVWKWLM-YFKPBYRVSA-N
XLogP-1.74
TPSA153.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-aminoacetyl)amino]-1-methylpyrazole-4-carboxylic acid
CID 110477668
1-methyl-5-(propanoylamino)pyrazole-4-carboxylic acid
CID 110477561
5-(3-chloropropanoylamino)-1-methylpyrazole-4-carboxylic acid
CID 110480863
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide
CID 79500593
2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61157183
5-(2-hydroxypropylamino)-1-methylpyrazole-4-carboxylic acid
CID 69159232
(3S)-3-amino-3-(1,4-dimethylpyrazol-5-yl)propanamide
CID 131209567
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide
CID 79500048
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid
CID 115411602
(3R)-3-amino-3-(4-chloro-1-methylpyrazol-5-yl)propanamide
CID 130936273

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1-methylpyrazole-4-carboxylic acid (CID 110482803) is 5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1NC(=O)[C@@H](N)CC(N)=O.
What is the InChIKey of 5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is MZOUPUHNVWKWLM-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13N5O4/c1-14-7(4(3-12-14)9(17)18)13-8(16)5(10)2-6(11)15/h3,5H,2,10H2,1H3,(H2,11,15)(H,13,16)(H,17,18)/t5-/m0/s1.
What are the key properties of 5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1-methylpyrazole-4-carboxylic acid?
5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 255.23 g/mol, XLogP of -1.74, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 110482803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).