ethyl 3-[5-[2-(benzhydrylideneamino)-4-pyridinyl]pyrazol-1-yl]benzoate

C30H24N4O2 — CID 90326973

IUPACethyl 3-[5-[2-(benzhydrylideneamino)-4-pyridinyl]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nccc2-c2ccnc(N=C(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C30H24N4O2/c1-2-36-30(35)25-14-9-15-26(20-25)34-27(17-19-32-34)24-16-18-31-28(21-24)33-29(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-21H,2H2,1H3
InChIKeyLVVVNCCBBPPKTL-UHFFFAOYSA-N
MW472.55 g/mol
LogP6.28
Rot. Bonds7

About ethyl 3-[5-[2-(benzhydrylideneamino)-4-pyridinyl]pyrazol-1-yl]benzoate

ethyl 3-[5-[2-(benzhydrylideneamino)-4-pyridinyl]pyrazol-1-yl]benzoate (PubChem CID 90326973) has the molecular formula C30H24N4O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is ethyl 3-[5-[2-(benzhydrylideneamino)-4-pyridinyl]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[2-(benzhydrylideneamino)-4-pyridinyl]pyrazol-1-yl]benzoate
PubChem CID90326973
Molecular FormulaC30H24N4O2
Molecular Weight472.55 g/mol
Exact Mass472.19
IUPAC Nameethyl 3-[5-[2-(benzhydrylideneamino)-4-pyridinyl]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nccc2-c2ccnc(N=C(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C30H24N4O2/c1-2-36-30(35)25-14-9-15-26(20-25)34-27(17-19-32-34)24-16-18-31-28(21-24)33-29(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-21H,2H2,1H3
InChIKeyLVVVNCCBBPPKTL-UHFFFAOYSA-N
XLogP6.28
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-(2-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2405912
Ethyl 2-(4-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 9551527
3''''-(5-Pyridin-2-yl-tetrazol-2-yl)-biphenyl-2-carboxylic acid methyl ester
CID 44395609
3-[[2-(3,5-Dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid
CID 662434
benzyl 1-phenyl-3-(4-pyridinyl)-1H-pyrazole-4-carboxylate
CID 1288496
Ethyl 1-pyridin-2-yl-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2998819
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
Ethyl 3-phenyl-1-pyridin-2-ylpyrazole-5-carboxylate
CID 5223324
Ethyl 3-[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-amido]benzoate
CID 16012238
Methyl 3-[3-(5-pyridin-2-yltetrazol-2-yl)phenyl]benzoate
CID 44395559
Ethyl 4-[1-(pyridin-2-ylmethyl)indazol-3-yl]benzoate
CID 44451921
Methyl 3-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]benzoate
CID 76325326

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[2-(benzhydrylideneamino)-4-pyridinyl]pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 3-[5-[2-(benzhydrylideneamino)-4-pyridinyl]pyrazol-1-yl]benzoate (CID 90326973) is ethyl 3-[5-[2-(benzhydrylideneamino)-4-pyridinyl]pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[2-(benzhydrylideneamino)-4-pyridinyl]pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[2-(benzhydrylideneamino)-4-pyridinyl]pyrazol-1-yl]benzoate is CCOC(=O)c1cccc(-n2nccc2-c2ccnc(N=C(c3ccccc3)c3ccccc3)c2)c1.
What is the InChIKey of ethyl 3-[5-[2-(benzhydrylideneamino)-4-pyridinyl]pyrazol-1-yl]benzoate?
The InChIKey is LVVVNCCBBPPKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O2/c1-2-36-30(35)25-14-9-15-26(20-25)34-27(17-19-32-34)24-16-18-31-28(21-24)33-29(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-21H,2H2,1H3.
What are the key properties of ethyl 3-[5-[2-(benzhydrylideneamino)-4-pyridinyl]pyrazol-1-yl]benzoate?
ethyl 3-[5-[2-(benzhydrylideneamino)-4-pyridinyl]pyrazol-1-yl]benzoate has a molecular weight of 472.55 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[2-(benzhydrylideneamino)-4-pyridinyl]pyrazol-1-yl]benzoate is sourced from PubChem (CID 90326973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).