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

C8H8F3N3O4 — CID 132586273

IUPAC4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic acid
SMILESCc1cc([N+](=O)[O-])nn1C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O4/c1-4-2-6(14(17)18)12-13(4)5(3-7(15)16)8(9,10)11/h2,5H,3H2,1H3,(H,15,16)
InChIKeyCFZZJYAZNVUJPJ-UHFFFAOYSA-N
MW267.16 g/mol
LogP1.68
Rot. Bonds4

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

4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic acid (PubChem CID 132586273) has the molecular formula C8H8F3N3O4 and a molecular weight of 267.16 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic acid
PubChem CID132586273
Molecular FormulaC8H8F3N3O4
Molecular Weight267.16 g/mol
Exact Mass267.05
IUPAC Name4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic acid
SMILESCc1cc([N+](=O)[O-])nn1C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O4/c1-4-2-6(14(17)18)12-13(4)5(3-7(15)16)8(9,10)11/h2,5H,3H2,1H3,(H,15,16)
InChIKeyCFZZJYAZNVUJPJ-UHFFFAOYSA-N
XLogP1.68
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 51.68
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 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic 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

4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoic acid
CID 4138565
(5-Methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
CID 1230023
1-(3,3-Difluorocyclobutyl)-5-methyl-3-nitropyrazole
CID 176068250
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)propan-1-one
CID 17022151
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)butan-1-one
CID 17022200
1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)propan-1-one
CID 17022206
1-[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)butan-1-one
CID 17022216
1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-3-(5-methyl-3-nitro-1H-pyrazol-1-yl)propan-1-one
CID 17023797
1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-methyl-3-(5-methyl-3-nitro-1H-pyrazol-1-yl)propan-1-one
CID 17024249
1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)butan-1-one
CID 19582419
1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)butan-1-one
CID 19585454
(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one
CID 40625118

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic acid (CID 132586273) is 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic acid is Cc1cc([N+](=O)[O-])nn1C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic acid?
The InChIKey is CFZZJYAZNVUJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O4/c1-4-2-6(14(17)18)12-13(4)5(3-7(15)16)8(9,10)11/h2,5H,3H2,1H3,(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic acid?
4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic acid has a molecular weight of 267.16 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic acid is sourced from PubChem (CID 132586273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).