4-[4-[(3,5-dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid

C24H15Cl2F4N3O2 — CID 164616540

IUPAC4-[4-[(3,5-dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(CNc3cc(Cl)c(F)c(Cl)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C24H15Cl2F4N3O2/c25-19-9-17(10-20(26)21(19)27)31-11-15-12-33(18-7-3-14(4-8-18)23(34)35)32-22(15)13-1-5-16(6-2-13)24(28,29)30/h1-10,12,31H,11H2,(H,34,35)
InChIKeyYBMAWZQMFCBMSY-UHFFFAOYSA-N
MW524.30 g/mol
LogP7.31
Rot. Bonds6

About 4-[4-[(3,5-dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid

4-[4-[(3,5-dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid (PubChem CID 164616540) has the molecular formula C24H15Cl2F4N3O2 and a molecular weight of 524.30 g/mol. Its IUPAC name is 4-[4-[(3,5-dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(3,5-dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
PubChem CID164616540
Molecular FormulaC24H15Cl2F4N3O2
Molecular Weight524.30 g/mol
Exact Mass523.05
IUPAC Name4-[4-[(3,5-dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(CNc3cc(Cl)c(F)c(Cl)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C24H15Cl2F4N3O2/c25-19-9-17(10-20(26)21(19)27)31-11-15-12-33(18-7-3-14(4-8-18)23(34)35)32-22(15)13-1-5-16(6-2-13)24(28,29)30/h1-10,12,31H,11H2,(H,34,35)
InChIKeyYBMAWZQMFCBMSY-UHFFFAOYSA-N
XLogP7.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.30
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,5-dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(3,5-dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid (CID 164616540) is 4-[4-[(3,5-dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(3,5-dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(3,5-dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(CNc3cc(Cl)c(F)c(Cl)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[4-[(3,5-dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The InChIKey is YBMAWZQMFCBMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F4N3O2/c25-19-9-17(10-20(26)21(19)27)31-11-15-12-33(18-7-3-14(4-8-18)23(34)35)32-22(15)13-1-5-16(6-2-13)24(28,29)30/h1-10,12,31H,11H2,(H,34,35).
What are the key properties of 4-[4-[(3,5-dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
4-[4-[(3,5-dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid has a molecular weight of 524.30 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,5-dichloro-4-fluoroanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 164616540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).