2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid

C12H8F3N3O4 — CID 169091581

IUPAC2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid
SMILESO=C(O)Cc1ccn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H8F3N3O4/c13-12(14,15)9-6-8(1-2-10(9)18(21)22)17-4-3-7(16-17)5-11(19)20/h1-4,6H,5H2,(H,19,20)
InChIKeyUDJHISNYHOGXRR-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.43
Rot. Bonds4

About 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid

2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid (PubChem CID 169091581) has the molecular formula C12H8F3N3O4 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid
PubChem CID169091581
Molecular FormulaC12H8F3N3O4
Molecular Weight315.21 g/mol
Exact Mass315.05
IUPAC Name2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid
SMILESO=C(O)Cc1ccn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H8F3N3O4/c13-12(14,15)9-6-8(1-2-10(9)18(21)22)17-4-3-7(16-17)5-11(19)20/h1-4,6H,5H2,(H,19,20)
InChIKeyUDJHISNYHOGXRR-UHFFFAOYSA-N
XLogP2.43
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid (CID 169091581) is 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid is O=C(O)Cc1ccn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid?
The InChIKey is UDJHISNYHOGXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O4/c13-12(14,15)9-6-8(1-2-10(9)18(21)22)17-4-3-7(16-17)5-11(19)20/h1-4,6H,5H2,(H,19,20).
What are the key properties of 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid?
2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid has a molecular weight of 315.21 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid is sourced from PubChem (CID 169091581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).