2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid

C10H15N3O4 — CID 170340909

IUPAC2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid
SMILESCC(C)c1nn(C(C)(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-6(2)8-7(13(16)17)5-12(11-8)10(3,4)9(14)15/h5-6H,1-4H3,(H,14,15)
InChIKeyRVYSGNPWCZQCMD-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.73
Rot. Bonds4

About 2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid

2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid (PubChem CID 170340909) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid
PubChem CID170340909
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid
SMILESCC(C)c1nn(C(C)(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-6(2)8-7(13(16)17)5-12(11-8)10(3,4)9(14)15/h5-6H,1-4H3,(H,14,15)
InChIKeyRVYSGNPWCZQCMD-UHFFFAOYSA-N
XLogP1.73
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.73
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

methyl 1-tert-butyl-4-nitropyrazole-3-carboxylate
CID 122515356
4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573
1-tert-butyl-3-chloro-4-nitropyrazole
CID 153096400
2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol
CID 90010688
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid
CID 66017843
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
2-methyl-3-[methyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid
CID 103079285
1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
CID 66022603
2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid
CID 65060790
(2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid
CID 124744662
(2S)-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]propanoic acid
CID 119238416

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid (CID 170340909) is 2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid is CC(C)c1nn(C(C)(C)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid?
The InChIKey is RVYSGNPWCZQCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-6(2)8-7(13(16)17)5-12(11-8)10(3,4)9(14)15/h5-6H,1-4H3,(H,14,15).
What are the key properties of 2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid?
2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid has a molecular weight of 241.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid is sourced from PubChem (CID 170340909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).