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

C23H22ClN3O2 — CID 46913892

IUPAC2-[4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]phenyl]acetic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(CC(=O)O)cc3)C[C@@H]2C2CCCC2)cc1Cl
InChIInChI=1S/C23H22ClN3O2/c24-20-12-19(10-9-18(20)14-25)27-22(17-3-1-2-4-17)13-21(26-27)16-7-5-15(6-8-16)11-23(28)29/h5-10,12,17,22H,1-4,11,13H2,(H,28,29)/t22-/m1/s1
InChIKeyDCPHUVOAQCPZFB-JOCHJYFZSA-N
MW407.90 g/mol
LogP5.01
Rot. Bonds5

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

2-[4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]phenyl]acetic acid (PubChem CID 46913892) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is 2-[4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]phenyl]acetic acid
PubChem CID46913892
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name2-[4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]phenyl]acetic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(CC(=O)O)cc3)C[C@@H]2C2CCCC2)cc1Cl
InChIInChI=1S/C23H22ClN3O2/c24-20-12-19(10-9-18(20)14-25)27-22(17-3-1-2-4-17)13-21(26-27)16-7-5-15(6-8-16)11-23(28)29/h5-10,12,17,22H,1-4,11,13H2,(H,28,29)/t22-/m1/s1
InChIKeyDCPHUVOAQCPZFB-JOCHJYFZSA-N
XLogP5.01
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]phenyl]acetic acid (CID 46913892) is 2-[4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]phenyl]acetic acid is N#Cc1ccc(N2N=C(c3ccc(CC(=O)O)cc3)C[C@@H]2C2CCCC2)cc1Cl.
What is the InChIKey of 2-[4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]phenyl]acetic acid?
The InChIKey is DCPHUVOAQCPZFB-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c24-20-12-19(10-9-18(20)14-25)27-22(17-3-1-2-4-17)13-21(26-27)16-7-5-15(6-8-16)11-23(28)29/h5-10,12,17,22H,1-4,11,13H2,(H,28,29)/t22-/m1/s1.
What are the key properties of 2-[4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]phenyl]acetic acid?
2-[4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]phenyl]acetic acid has a molecular weight of 407.90 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]phenyl]acetic acid is sourced from PubChem (CID 46913892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).