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

C23H22ClN3O3 — CID 46915927

IUPAC4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid
SMILESCOc1cc(C2=NN(c3ccc(C#N)c(Cl)c3)C(C3CCCC3)C2)ccc1C(=O)O
InChIInChI=1S/C23H22ClN3O3/c1-30-22-10-15(7-9-18(22)23(28)29)20-12-21(14-4-2-3-5-14)27(26-20)17-8-6-16(13-25)19(24)11-17/h6-11,14,21H,2-5,12H2,1H3,(H,28,29)
InChIKeyBHHDBWXURVOBCU-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.09
Rot. Bonds5

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

4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid (PubChem CID 46915927) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid
PubChem CID46915927
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid
SMILESCOc1cc(C2=NN(c3ccc(C#N)c(Cl)c3)C(C3CCCC3)C2)ccc1C(=O)O
InChIInChI=1S/C23H22ClN3O3/c1-30-22-10-15(7-9-18(22)23(28)29)20-12-21(14-4-2-3-5-14)27(26-20)17-8-6-16(13-25)19(24)11-17/h6-11,14,21H,2-5,12H2,1H3,(H,28,29)
InChIKeyBHHDBWXURVOBCU-UHFFFAOYSA-N
XLogP5.09
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid (CID 46915927) is 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid is COc1cc(C2=NN(c3ccc(C#N)c(Cl)c3)C(C3CCCC3)C2)ccc1C(=O)O.
What is the InChIKey of 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid?
The InChIKey is BHHDBWXURVOBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-30-22-10-15(7-9-18(22)23(28)29)20-12-21(14-4-2-3-5-14)27(26-20)17-8-6-16(13-25)19(24)11-17/h6-11,14,21H,2-5,12H2,1H3,(H,28,29).
What are the key properties of 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid?
4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid has a molecular weight of 423.90 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 46915927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).