4-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid

C25H24N2O5 — CID 4611621

IUPAC4-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(c3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C25H24N2O5/c1-30-20-11-6-16(7-12-20)21-15-22(18-8-13-23(31-2)24(14-18)32-3)27(26-21)19-9-4-17(5-10-19)25(28)29/h4-14,22H,15H2,1-3H3,(H,28,29)
InChIKeyYNPRWONCPDCBPU-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.77
Rot. Bonds7

About 4-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid

4-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 4611621) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID4611621
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name4-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(c3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C25H24N2O5/c1-30-20-11-6-16(7-12-20)21-15-22(18-8-13-23(31-2)24(14-18)32-3)27(26-21)19-9-4-17(5-10-19)25(28)29/h4-14,22H,15H2,1-3H3,(H,28,29)
InChIKeyYNPRWONCPDCBPU-UHFFFAOYSA-N
XLogP4.77
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (CID 4611621) is 4-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is COc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(c3ccc(OC)c(OC)c3)C2)cc1.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is YNPRWONCPDCBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-30-20-11-6-16(7-12-20)21-15-22(18-8-13-23(31-2)24(14-18)32-3)27(26-21)19-9-4-17(5-10-19)25(28)29/h4-14,22H,15H2,1-3H3,(H,28,29).
What are the key properties of 4-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
4-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid has a molecular weight of 432.48 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 4611621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).