2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid

C8H11N3O4 — CID 3156566

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
SMILESCc1nn(C(C)C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-4-7(11(14)15)5(2)10(9-4)6(3)8(12)13/h6H,1-3H3,(H,12,13)
InChIKeyCANKNXFHGALOMF-UHFFFAOYSA-N
MW213.19 g/mol
LogP1.05
Rot. Bonds3

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid

2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid (PubChem CID 3156566) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
PubChem CID3156566
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
SMILESCc1nn(C(C)C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-4-7(11(14)15)5(2)10(9-4)6(3)8(12)13/h6H,1-3H3,(H,12,13)
InChIKeyCANKNXFHGALOMF-UHFFFAOYSA-N
XLogP1.05
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.05
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-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetic acid
CID 722518
Ethyl (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetate
CID 707586
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanoic acid
CID 2057146
(4-Amino-3,5-dimethyl-pyrazol-1-yl)-acetic acid
CID 3159650
Methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate
CID 2077906
3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoic acid
CID 4137846
[3-(difluoromethyl)-5-methyl-4-nitro-1H-pyrazol-1-yl]acetic acid
CID 1419117
ethyl 3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoate
CID 842802
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanamide
CID 4669970
2-(3-methyl-4-nitro-1H-pyrazol-1-yl)propanoic acid
CID 16394829
(1Z)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-(propanoyloxy)ethanimidamide
CID 19590534
O~1~-Acetyl-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-YL)ethanehydroximamide
CID 19615728

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid (CID 3156566) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid is Cc1nn(C(C)C(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid?
The InChIKey is CANKNXFHGALOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-4-7(11(14)15)5(2)10(9-4)6(3)8(12)13/h6H,1-3H3,(H,12,13).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid has a molecular weight of 213.19 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid is sourced from PubChem (CID 3156566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).