(2R)-2-(4-nitropyrazol-1-yl)butanoic acid

C7H9N3O4 — CID 7017284

IUPAC(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
SMILESCC[C@H](C(=O)O)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C7H9N3O4/c1-2-6(7(11)12)9-4-5(3-8-9)10(13)14/h3-4,6H,2H2,1H3,(H,11,12)/t6-/m1/s1
InChIKeyWCWIOBFYLVTFFO-ZCFIWIBFSA-N
MW199.17 g/mol
LogP0.83
Rot. Bonds4

About (2R)-2-(4-nitropyrazol-1-yl)butanoic acid

(2R)-2-(4-nitropyrazol-1-yl)butanoic acid (PubChem CID 7017284) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is (2R)-2-(4-nitropyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
PubChem CID7017284
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
SMILESCC[C@H](C(=O)O)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C7H9N3O4/c1-2-6(7(11)12)9-4-5(3-8-9)10(13)14/h3-4,6H,2H2,1H3,(H,11,12)/t6-/m1/s1
InChIKeyWCWIOBFYLVTFFO-ZCFIWIBFSA-N
XLogP0.83
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-nitropyrazol-1-yl)butanamide
CID 62901815
N-(2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551533
(2R)-2-(4-chloropyrazol-1-yl)butanoic acid
CID 7017286
N-[3-(diethylamino)propyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551809
2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 19393588
N-ethyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19534268
N-butan-2-yl-2-(4-nitropyrazol-1-yl)propanamide
CID 19528821
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551831
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate
CID 19293822
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551708
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551707
methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate
CID 19551776

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-nitropyrazol-1-yl)butanoic acid?
The IUPAC name of (2R)-2-(4-nitropyrazol-1-yl)butanoic acid (CID 7017284) is (2R)-2-(4-nitropyrazol-1-yl)butanoic acid.
What is the SMILES notation for (2R)-2-(4-nitropyrazol-1-yl)butanoic acid?
The canonical SMILES for (2R)-2-(4-nitropyrazol-1-yl)butanoic acid is CC[C@H](C(=O)O)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of (2R)-2-(4-nitropyrazol-1-yl)butanoic acid?
The InChIKey is WCWIOBFYLVTFFO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-2-6(7(11)12)9-4-5(3-8-9)10(13)14/h3-4,6H,2H2,1H3,(H,11,12)/t6-/m1/s1.
What are the key properties of (2R)-2-(4-nitropyrazol-1-yl)butanoic acid?
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid has a molecular weight of 199.17 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-nitropyrazol-1-yl)butanoic acid is sourced from PubChem (CID 7017284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).