(2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid

C7H8N4O5 — CID 124744662

IUPAC(2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid
SMILESC[C@@H](C(=O)O)n1cc([N+](=O)[O-])c(C(N)=O)n1
InChIInChI=1S/C7H8N4O5/c1-3(7(13)14)10-2-4(11(15)16)5(9-10)6(8)12/h2-3H,1H3,(H2,8,12)(H,13,14)/t3-/m0/s1
InChIKeyAJKUNEXHGQBHHA-VKHMYHEASA-N
MW228.16 g/mol
LogP-0.46
Rot. Bonds4

About (2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid

(2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid (PubChem CID 124744662) has the molecular formula C7H8N4O5 and a molecular weight of 228.16 g/mol. Its IUPAC name is (2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid
PubChem CID124744662
Molecular FormulaC7H8N4O5
Molecular Weight228.16 g/mol
Exact Mass228.05
IUPAC Name(2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid
SMILESC[C@@H](C(=O)O)n1cc([N+](=O)[O-])c(C(N)=O)n1
InChIInChI=1S/C7H8N4O5/c1-3(7(13)14)10-2-4(11(15)16)5(9-10)6(8)12/h2-3H,1H3,(H2,8,12)(H,13,14)/t3-/m0/s1
InChIKeyAJKUNEXHGQBHHA-VKHMYHEASA-N
XLogP-0.46
TPSA141.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573
ethane;1-methyl-4-nitropyrazole-3-carboxamide
CID 145224461
4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid
CID 107345520
2-(4-amino-3-methoxycarbonylpyrazol-1-yl)propanoic acid
CID 107344703
2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide
CID 129266726
(2R)-2-(3-methyl-4-nitropyrazol-1-yl)propanehydrazide
CID 7018442
(2S)-2-(3-nitropyrazol-1-yl)propanoic acid
CID 107427687
3,4-dinitro-1-propan-2-ylpyrazole
CID 86207912
2-(4-carbamoylpyrazol-1-yl)propanoic acid
CID 19623315
ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate
CID 163333250
1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide
CID 174496399
1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
CID 19263922

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid (CID 124744662) is (2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid is C[C@@H](C(=O)O)n1cc([N+](=O)[O-])c(C(N)=O)n1.
What is the InChIKey of (2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid?
The InChIKey is AJKUNEXHGQBHHA-VKHMYHEASA-N. The full InChI is InChI=1S/C7H8N4O5/c1-3(7(13)14)10-2-4(11(15)16)5(9-10)6(8)12/h2-3H,1H3,(H2,8,12)(H,13,14)/t3-/m0/s1.
What are the key properties of (2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid?
(2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid has a molecular weight of 228.16 g/mol, XLogP of -0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid is sourced from PubChem (CID 124744662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).