4-[3-benzyl-2-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid

C24H19N3O2 — CID 46916070

IUPAC4-[3-benzyl-2-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2Cc2ccccc2)cc1
InChIInChI=1S/C24H19N3O2/c25-16-18-6-12-21(13-7-18)27-22(14-17-4-2-1-3-5-17)15-23(26-27)19-8-10-20(11-9-19)24(28)29/h1-13,22H,14-15H2,(H,28,29)
InChIKeyUCVPVVQHKKBCJU-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.48
Rot. Bonds5

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

4-[3-benzyl-2-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (PubChem CID 46916070) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[3-benzyl-2-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-benzyl-2-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
PubChem CID46916070
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC Name4-[3-benzyl-2-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2Cc2ccccc2)cc1
InChIInChI=1S/C24H19N3O2/c25-16-18-6-12-21(13-7-18)27-22(14-17-4-2-1-3-5-17)15-23(26-27)19-8-10-20(11-9-19)24(28)29/h1-13,22H,14-15H2,(H,28,29)
InChIKeyUCVPVVQHKKBCJU-UHFFFAOYSA-N
XLogP4.48
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-benzyl-2-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-benzyl-2-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid (CID 46916070) is 4-[3-benzyl-2-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-benzyl-2-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-benzyl-2-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2Cc2ccccc2)cc1.
What is the InChIKey of 4-[3-benzyl-2-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The InChIKey is UCVPVVQHKKBCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2/c25-16-18-6-12-21(13-7-18)27-22(14-17-4-2-1-3-5-17)15-23(26-27)19-8-10-20(11-9-19)24(28)29/h1-13,22H,14-15H2,(H,28,29).
What are the key properties of 4-[3-benzyl-2-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid?
4-[3-benzyl-2-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid has a molecular weight of 381.44 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-benzyl-2-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid is sourced from PubChem (CID 46916070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).