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

C23H19ClN2O3 — CID 164618872

IUPAC4-[5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(c3cccc(Cl)c3)=NN2c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H19ClN2O3/c1-29-20-11-7-15(8-12-20)22-14-21(17-3-2-4-18(24)13-17)25-26(22)19-9-5-16(6-10-19)23(27)28/h2-13,22H,14H2,1H3,(H,27,28)
InChIKeyXCPFZRAJCXFUNH-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.40
Rot. Bonds5

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

4-[5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 164618872) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is 4-[5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID164618872
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC Name4-[5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(c3cccc(Cl)c3)=NN2c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H19ClN2O3/c1-29-20-11-7-15(8-12-20)22-14-21(17-3-2-4-18(24)13-17)25-26(22)19-9-5-16(6-10-19)23(27)28/h2-13,22H,14H2,1H3,(H,27,28)
InChIKeyXCPFZRAJCXFUNH-UHFFFAOYSA-N
XLogP5.40
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (CID 164618872) is 4-[5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is COc1ccc(C2CC(c3cccc(Cl)c3)=NN2c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is XCPFZRAJCXFUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-29-20-11-7-15(8-12-20)22-14-21(17-3-2-4-18(24)13-17)25-26(22)19-9-5-16(6-10-19)23(27)28/h2-13,22H,14H2,1H3,(H,27,28).
What are the key properties of 4-[5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
4-[5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid has a molecular weight of 406.87 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 164618872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).