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

C13H12FN3O4 — CID 107452081

IUPAC3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-fluorobenzoic acid
SMILESCc1nn(Cc2cc(C(=O)O)ccc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H12FN3O4/c1-7-12(17(20)21)8(2)16(15-7)6-10-5-9(13(18)19)3-4-11(10)14/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyJCTVUDUSMLTOEH-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.29
Rot. Bonds4

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

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-fluorobenzoic acid (PubChem CID 107452081) has the molecular formula C13H12FN3O4 and a molecular weight of 293.25 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-fluorobenzoic acid
PubChem CID107452081
Molecular FormulaC13H12FN3O4
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-fluorobenzoic acid
SMILESCc1nn(Cc2cc(C(=O)O)ccc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H12FN3O4/c1-7-12(17(20)21)8(2)16(15-7)6-10-5-9(13(18)19)3-4-11(10)14/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyJCTVUDUSMLTOEH-UHFFFAOYSA-N
XLogP2.29
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.29
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

3-(3,5-Dimethyl-4-nitro-pyrazol-1-ylmethyl)-benzoic acid
CID 839868
3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)benzoic acid
CID 2990407
methyl 3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 5227819
3-((4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 736757
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
CID 819613
4-({[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetyl]amino}methyl)benzoic acid
CID 1258014
4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-nitrobenzoic acid
CID 16194151
Methyl 3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 591194
4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CID 585583
[[2-(3,5-Dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate
CID 2819219
Methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoate
CID 84599489
4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CID 840120

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-fluorobenzoic acid (CID 107452081) is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-fluorobenzoic acid is Cc1nn(Cc2cc(C(=O)O)ccc2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-fluorobenzoic acid?
The InChIKey is JCTVUDUSMLTOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O4/c1-7-12(17(20)21)8(2)16(15-7)6-10-5-9(13(18)19)3-4-11(10)14/h3-5H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-fluorobenzoic acid?
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-fluorobenzoic acid has a molecular weight of 293.25 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).