3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid

C24H16F2N4O2 — CID 73295204

IUPAC3-fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid
SMILESC1=CC=C(C(=C1)CN2C3=C(C(=CC=C3)F)C(=N2)C4=C(C=C(C=C4)C(=O)O)F)N5C=CC=N5
InChIInChI=1S/C24H16F2N4O2/c25-18-6-3-8-21-22(18)23(17-10-9-15(24(31)32)13-19(17)26)28-30(21)14-16-5-1-2-7-20(16)29-12-4-11-27-29/h1-13H,14H2,(H,31,32)
InChIKeyYUPMGLZSHHVNCQ-UHFFFAOYSA-N
MW430.40 g/mol
LogP4.50
Rot. Bonds5

About 3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid

3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid (PubChem CID 73295204) has the molecular formula C24H16F2N4O2 and a molecular weight of 430.40 g/mol. Its IUPAC name is 3-fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid
PubChem CID73295204
Molecular FormulaC24H16F2N4O2
Molecular Weight430.40 g/mol
Exact Mass430.12
IUPAC Name3-fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid
SMILESC1=CC=C(C(=C1)CN2C3=C(C(=CC=C3)F)C(=N2)C4=C(C=C(C=C4)C(=O)O)F)N5C=CC=N5
InChIInChI=1S/C24H16F2N4O2/c25-18-6-3-8-21-22(18)23(17-10-9-15(24(31)32)13-19(17)26)28-30(21)14-16-5-1-2-7-20(16)29-12-4-11-27-29/h1-13H,14H2,(H,31,32)
InChIKeyYUPMGLZSHHVNCQ-UHFFFAOYSA-N
XLogP4.50
TPSA72.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity670

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid?
The IUPAC name of 3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid (CID 73295204) is 3-fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid.
What is the SMILES notation for 3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid?
The canonical SMILES for 3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid is C1=CC=C(C(=C1)CN2C3=C(C(=CC=C3)F)C(=N2)C4=C(C=C(C=C4)C(=O)O)F)N5C=CC=N5.
What is the InChIKey of 3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid?
The InChIKey is YUPMGLZSHHVNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4O2/c25-18-6-3-8-21-22(18)23(17-10-9-15(24(31)32)13-19(17)26)28-30(21)14-16-5-1-2-7-20(16)29-12-4-11-27-29/h1-13H,14H2,(H,31,32).
What are the key properties of 3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid?
3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid has a molecular weight of 430.40 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid is sourced from PubChem (CID 73295204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).