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

C23H19ClN2O3 — CID 2951170

IUPAC2-chloro-5-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2c2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C23H19ClN2O3/c1-29-18-10-7-16(8-11-18)22-14-21(15-5-3-2-4-6-15)25-26(22)17-9-12-20(24)19(13-17)23(27)28/h2-13,22H,14H2,1H3,(H,27,28)
InChIKeyFLYVUEHAHIYDKI-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.40
Rot. Bonds5

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

2-chloro-5-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 2951170) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is 2-chloro-5-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID2951170
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC Name2-chloro-5-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2c2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C23H19ClN2O3/c1-29-18-10-7-16(8-11-18)22-14-21(15-5-3-2-4-6-15)25-26(22)17-9-12-20(24)19(13-17)23(27)28/h2-13,22H,14H2,1H3,(H,27,28)
InChIKeyFLYVUEHAHIYDKI-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 2-chloro-5-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzoic acid (CID 2951170) is 2-chloro-5-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzoic acid is COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(Cl)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-chloro-5-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is FLYVUEHAHIYDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-29-18-10-7-16(8-11-18)22-14-21(15-5-3-2-4-6-15)25-26(22)17-9-12-20(24)19(13-17)23(27)28/h2-13,22H,14H2,1H3,(H,27,28).
What are the key properties of 2-chloro-5-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzoic acid?
2-chloro-5-[3-(4-methoxyphenyl)-5-phenyl-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 2-chloro-5-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 2951170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).