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

C9H13N3O4 — CID 2057146

IUPAC4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoic acid
SMILESCc1nn(CCCC(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O4/c1-6-9(12(15)16)7(2)11(10-6)5-3-4-8(13)14/h3-5H2,1-2H3,(H,13,14)
InChIKeyOKRDHPPYUAMLIR-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.27
Rot. Bonds5

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

4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoic acid (PubChem CID 2057146) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoic acid
PubChem CID2057146
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoic acid
SMILESCc1nn(CCCC(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O4/c1-6-9(12(15)16)7(2)11(10-6)5-3-4-8(13)14/h3-5H2,1-2H3,(H,13,14)
InChIKeyOKRDHPPYUAMLIR-UHFFFAOYSA-N
XLogP1.27
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.27
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
3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoic acid
CID 4137846
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoic acid
CID 3156566
[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
(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
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetic Acid
CID 7020514
[3,5-bis(difluoromethyl)-4-nitro-1H-pyrazol-1-yl]acetic acid
CID 25247452
2-[(3,5-Dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80996722
2-(3,5-Dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid
CID 81297461

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoic acid?
The IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoic acid (CID 2057146) is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoic acid?
The canonical SMILES for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoic acid is Cc1nn(CCCC(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoic acid?
The InChIKey is OKRDHPPYUAMLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-6-9(12(15)16)7(2)11(10-6)5-3-4-8(13)14/h3-5H2,1-2H3,(H,13,14).
What are the key properties of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoic acid?
4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoic acid has a molecular weight of 227.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoic acid is sourced from PubChem (CID 2057146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).