3-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid

C27H24N4O2 — CID 4829900

IUPAC3-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C2CC(c3ccccc3)=NN2c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C27H24N4O2/c32-26(33)16-17-30-19-23(27(29-30)21-12-6-2-7-13-21)25-18-24(20-10-4-1-5-11-20)28-31(25)22-14-8-3-9-15-22/h1-15,19,25H,16-18H2,(H,32,33)
InChIKeyKYLOMUHBOLWKEF-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.38
Rot. Bonds7

About 3-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid

3-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid (PubChem CID 4829900) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid
PubChem CID4829900
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name3-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C2CC(c3ccccc3)=NN2c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C27H24N4O2/c32-26(33)16-17-30-19-23(27(29-30)21-12-6-2-7-13-21)25-18-24(20-10-4-1-5-11-20)28-31(25)22-14-8-3-9-15-22/h1-15,19,25H,16-18H2,(H,32,33)
InChIKeyKYLOMUHBOLWKEF-UHFFFAOYSA-N
XLogP5.38
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid (CID 4829900) is 3-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(C2CC(c3ccccc3)=NN2c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 3-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid?
The InChIKey is KYLOMUHBOLWKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c32-26(33)16-17-30-19-23(27(29-30)21-12-6-2-7-13-21)25-18-24(20-10-4-1-5-11-20)28-31(25)22-14-8-3-9-15-22/h1-15,19,25H,16-18H2,(H,32,33).
What are the key properties of 3-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid?
3-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid has a molecular weight of 436.52 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-phenylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 4829900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).