3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid

C13H8F3N3O5 — CID 170887046

IUPAC3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C13H8F3N3O5/c14-13(15,16)12-9(10(20)5-11(21)22)6-17-18(12)7-1-3-8(4-2-7)19(23)24/h1-4,6H,5H2,(H,21,22)
InChIKeyOTJWBUDCMAXCBA-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.46
Rot. Bonds5

About 3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid

3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid (PubChem CID 170887046) has the molecular formula C13H8F3N3O5 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid
PubChem CID170887046
Molecular FormulaC13H8F3N3O5
Molecular Weight343.22 g/mol
Exact Mass343.04
IUPAC Name3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C13H8F3N3O5/c14-13(15,16)12-9(10(20)5-11(21)22)6-17-18(12)7-1-3-8(4-2-7)19(23)24/h1-4,6H,5H2,(H,21,22)
InChIKeyOTJWBUDCMAXCBA-UHFFFAOYSA-N
XLogP2.46
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid
CID 70922323
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile
CID 2809050
N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2808385
N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90814630
N'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 6733302
N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175047452
5-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 62891440
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide
CID 162656195
ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074513
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid (CID 170887046) is 3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid is O=C(O)CC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F.
What is the InChIKey of 3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid?
The InChIKey is OTJWBUDCMAXCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O5/c14-13(15,16)12-9(10(20)5-11(21)22)6-17-18(12)7-1-3-8(4-2-7)19(23)24/h1-4,6H,5H2,(H,21,22).
What are the key properties of 3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid?
3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid is sourced from PubChem (CID 170887046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).