2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid

C7H7F2N3O4 — CID 1419117

IUPAC2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)O
InChIInChI=1S/C7H7F2N3O4/c1-3-6(12(15)16)5(7(8)9)10-11(3)2-4(13)14/h7H,2H2,1H3,(H,13,14)
InChIKeyDDUHAPRAGZZKCT-UHFFFAOYSA-N
MW235.15 g/mol
LogP1.12
Rot. Bonds4

About 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid

2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid (PubChem CID 1419117) has the molecular formula C7H7F2N3O4 and a molecular weight of 235.15 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid
PubChem CID1419117
Molecular FormulaC7H7F2N3O4
Molecular Weight235.15 g/mol
Exact Mass235.04
IUPAC Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)O
InChIInChI=1S/C7H7F2N3O4/c1-3-6(12(15)16)5(7(8)9)10-11(3)2-4(13)14/h7H,2H2,1H3,(H,13,14)
InChIKeyDDUHAPRAGZZKCT-UHFFFAOYSA-N
XLogP1.12
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.15
LogP ≤ 51.12
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'}

Analyze 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoic acid
CID 4137846
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 4161902
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoic acid
CID 3156566
1-(Difluoromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 2060833
2-[5-Methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 4191954
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 3419422
1-Ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 19080772
1,5-Dimethyl-4-nitro-3-(trifluoromethyl)-1H-pyrazole
CID 50896711

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid (CID 1419117) is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid is Cc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)O.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid?
The InChIKey is DDUHAPRAGZZKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3O4/c1-3-6(12(15)16)5(7(8)9)10-11(3)2-4(13)14/h7H,2H2,1H3,(H,13,14).
What are the key properties of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid?
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid has a molecular weight of 235.15 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetic acid is sourced from PubChem (CID 1419117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).