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

C12H10FN3O4 — CID 62703561

IUPAC4-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-fluorobenzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H10FN3O4/c1-6-11(16(19)20)7(2)15(14-6)10-4-3-8(12(17)18)5-9(10)13/h3-5H,1-2H3,(H,17,18)
InChIKeySPCVMKNDJCCQPG-UHFFFAOYSA-N
MW279.23 g/mol
LogP2.23
Rot. Bonds3

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

4-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-fluorobenzoic acid (PubChem CID 62703561) has the molecular formula C12H10FN3O4 and a molecular weight of 279.23 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-fluorobenzoic acid
PubChem CID62703561
Molecular FormulaC12H10FN3O4
Molecular Weight279.23 g/mol
Exact Mass279.07
IUPAC Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-fluorobenzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H10FN3O4/c1-6-11(16(19)20)7(2)15(14-6)10-4-3-8(12(17)18)5-9(10)13/h3-5H,1-2H3,(H,17,18)
InChIKeySPCVMKNDJCCQPG-UHFFFAOYSA-N
XLogP2.23
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.23
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-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-fluorobenzoic 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-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 693206
3-(3,5-Dimethyl-4-nitro-pyrazol-1-ylmethyl)-benzoic acid
CID 839868
4-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)benzoic acid
CID 891860
3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)benzoic acid
CID 2990407
Methylethyl 4-(3,5-dimethyl-4-nitropyrazolyl)benzoate
CID 6490035
3-Nitro-4-(1H-pyrazol-1-YL)benzoic acid
CID 1483731
4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-nitrobenzoic acid
CID 16194151
4-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 2456570
4-(5-p-tolyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid
CID 44427624
4-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 4961912
4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrazol-1-yl]benzoic acid
CID 4962425
4-(5-methyl-1H-pyrazol-1-yl)benzoic acid
CID 4962781

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-fluorobenzoic acid (CID 62703561) is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-fluorobenzoic acid is Cc1nn(-c2ccc(C(=O)O)cc2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-fluorobenzoic acid?
The InChIKey is SPCVMKNDJCCQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4/c1-6-11(16(19)20)7(2)15(14-6)10-4-3-8(12(17)18)5-9(10)13/h3-5H,1-2H3,(H,17,18).
What are the key properties of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-fluorobenzoic acid?
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-fluorobenzoic acid has a molecular weight of 279.23 g/mol, XLogP of 2.23, 3 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)-3-fluorobenzoic acid is sourced from PubChem (CID 62703561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).