4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid

C23H15ClFN3O2 — CID 46915203

IUPAC4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C23H15ClFN3O2/c24-20-11-19(10-7-17(20)13-26)28-22(15-5-8-18(25)9-6-15)12-21(27-28)14-1-3-16(4-2-14)23(29)30/h1-11,22H,12H2,(H,29,30)/t22-/m1/s1
InChIKeyBAUZWUSZPXPFMT-JOCHJYFZSA-N
MW419.84 g/mol
LogP5.40
Rot. Bonds4

About 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid

4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (PubChem CID 46915203) has the molecular formula C23H15ClFN3O2 and a molecular weight of 419.84 g/mol. Its IUPAC name is 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
PubChem CID46915203
Molecular FormulaC23H15ClFN3O2
Molecular Weight419.84 g/mol
Exact Mass419.08
IUPAC Name4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C23H15ClFN3O2/c24-20-11-19(10-7-17(20)13-26)28-22(15-5-8-18(25)9-6-15)12-21(27-28)14-1-3-16(4-2-14)23(29)30/h1-11,22H,12H2,(H,29,30)/t22-/m1/s1
InChIKeyBAUZWUSZPXPFMT-JOCHJYFZSA-N
XLogP5.40
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.84
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (CID 46915203) is 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)cc1Cl.
What is the InChIKey of 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The InChIKey is BAUZWUSZPXPFMT-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H15ClFN3O2/c24-20-11-19(10-7-17(20)13-26)28-22(15-5-8-18(25)9-6-15)12-21(27-28)14-1-3-16(4-2-14)23(29)30/h1-11,22H,12H2,(H,29,30)/t22-/m1/s1.
What are the key properties of 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid has a molecular weight of 419.84 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is sourced from PubChem (CID 46915203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).