2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid

C29H24N4O2 — CID 110841357

IUPAC2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccccc1NN=Cc1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIInChI=1S/C29H24N4O2/c34-29(35)25-13-7-8-14-26(25)31-30-20-21-15-17-24(18-16-21)33-28(23-11-5-2-6-12-23)19-27(32-33)22-9-3-1-4-10-22/h1-18,20,28,31H,19H2,(H,34,35)
InChIKeyGCDJAYRSDZHTTQ-UHFFFAOYSA-N
MW460.54 g/mol
LogP6.19
Rot. Bonds7

About 2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid

2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 110841357) has the molecular formula C29H24N4O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID110841357
Molecular FormulaC29H24N4O2
Molecular Weight460.54 g/mol
Exact Mass460.19
IUPAC Name2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccccc1NN=Cc1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIInChI=1S/C29H24N4O2/c34-29(35)25-13-7-8-14-26(25)31-30-20-21-15-17-24(18-16-21)33-28(23-11-5-2-6-12-23)19-27(32-33)22-9-3-1-4-10-22/h1-18,20,28,31H,19H2,(H,34,35)
InChIKeyGCDJAYRSDZHTTQ-UHFFFAOYSA-N
XLogP6.19
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid (CID 110841357) is 2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid is O=C(O)c1ccccc1NN=Cc1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1.
What is the InChIKey of 2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is GCDJAYRSDZHTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2/c34-29(35)25-13-7-8-14-26(25)31-30-20-21-15-17-24(18-16-21)33-28(23-11-5-2-6-12-23)19-27(32-33)22-9-3-1-4-10-22/h1-18,20,28,31H,19H2,(H,34,35).
What are the key properties of 2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid?
2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 460.54 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110841357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).