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

C22H19ClFN3O2 — CID 46913889

IUPAC4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-fluorobenzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)c(F)c3)C[C@@H]2C2CCCC2)cc1Cl
InChIInChI=1S/C22H19ClFN3O2/c23-18-10-16(7-5-15(18)12-25)27-21(13-3-1-2-4-13)11-20(26-27)14-6-8-17(22(28)29)19(24)9-14/h5-10,13,21H,1-4,11H2,(H,28,29)/t21-/m1/s1
InChIKeyYZEPABWVYWBIKG-OAQYLSRUSA-N
MW411.86 g/mol
LogP5.22
Rot. Bonds4

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

4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-fluorobenzoic acid (PubChem CID 46913889) has the molecular formula C22H19ClFN3O2 and a molecular weight of 411.86 g/mol. Its IUPAC name is 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-fluorobenzoic acid
PubChem CID46913889
Molecular FormulaC22H19ClFN3O2
Molecular Weight411.86 g/mol
Exact Mass411.11
IUPAC Name4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-fluorobenzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)c(F)c3)C[C@@H]2C2CCCC2)cc1Cl
InChIInChI=1S/C22H19ClFN3O2/c23-18-10-16(7-5-15(18)12-25)27-21(13-3-1-2-4-13)11-20(26-27)14-6-8-17(22(28)29)19(24)9-14/h5-10,13,21H,1-4,11H2,(H,28,29)/t21-/m1/s1
InChIKeyYZEPABWVYWBIKG-OAQYLSRUSA-N
XLogP5.22
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.22
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-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-fluorobenzoic acid (CID 46913889) is 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-fluorobenzoic acid is N#Cc1ccc(N2N=C(c3ccc(C(=O)O)c(F)c3)C[C@@H]2C2CCCC2)cc1Cl.
What is the InChIKey of 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-fluorobenzoic acid?
The InChIKey is YZEPABWVYWBIKG-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19ClFN3O2/c23-18-10-16(7-5-15(18)12-25)27-21(13-3-1-2-4-13)11-20(26-27)14-6-8-17(22(28)29)19(24)9-14/h5-10,13,21H,1-4,11H2,(H,28,29)/t21-/m1/s1.
What are the key properties of 4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-fluorobenzoic acid?
4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-fluorobenzoic acid has a molecular weight of 411.86 g/mol, XLogP of 5.22, 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-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 46913889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).