[4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate

C29H24N4O4S — CID 3988989

IUPAC[4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(C=NNC(=O)C2=NNC(c3ccccc3)(c3ccccc3)C2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C29H24N4O4S/c1-36-25-17-20(14-15-24(25)37-28(35)26-13-8-16-38-26)19-30-32-27(34)23-18-29(33-31-23,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-17,19,33H,18H2,1H3,(H,32,34)
InChIKeySKJNAMBRMXWSJT-UHFFFAOYSA-N
MW524.60 g/mol
LogP4.72
Rot. Bonds8

About [4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 3988989) has the molecular formula C29H24N4O4S and a molecular weight of 524.60 g/mol. Its IUPAC name is [4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID3988989
Molecular FormulaC29H24N4O4S
Molecular Weight524.60 g/mol
Exact Mass524.15
IUPAC Name[4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(C=NNC(=O)C2=NNC(c3ccccc3)(c3ccccc3)C2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C29H24N4O4S/c1-36-25-17-20(14-15-24(25)37-28(35)26-13-8-16-38-26)19-30-32-27(34)23-18-29(33-31-23,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-17,19,33H,18H2,1H3,(H,32,34)
InChIKeySKJNAMBRMXWSJT-UHFFFAOYSA-N
XLogP4.72
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 3128061
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6910086
[4-[(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2692698
[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] pyridine-4-carboxylate
CID 9211835
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 71951566
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439
[2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 171985527
[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2387396
[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 41145124
[4-[[(4-chlorophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4071747
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5,5-diphenyl-1,4-dihydropyrazole-3-carboxamide
CID 171979458
[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 135576667

Frequently Asked Questions

What is the IUPAC name of [4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 3988989) is [4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(C=NNC(=O)C2=NNC(c3ccccc3)(c3ccccc3)C2)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is SKJNAMBRMXWSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4S/c1-36-25-17-20(14-15-24(25)37-28(35)26-13-8-16-38-26)19-30-32-27(34)23-18-29(33-31-23,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-17,19,33H,18H2,1H3,(H,32,34).
What are the key properties of [4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 524.60 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 3988989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).