tert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate

C26H26N4O3 — CID 177322471

IUPACtert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N(Cc2ccccc2)c2cccc(=O)[nH]2)cc1-c1ccccc1
InChIInChI=1S/C26H26N4O3/c1-26(2,3)33-25(32)30-21(20-13-8-5-9-14-20)17-23(28-30)29(18-19-11-6-4-7-12-19)22-15-10-16-24(31)27-22/h4-17H,18H2,1-3H3,(H,27,31)
InChIKeyZYWLOILZJCQPFM-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.36
Rot. Bonds5

About tert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate

tert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate (PubChem CID 177322471) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is tert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate
PubChem CID177322471
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Nametert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N(Cc2ccccc2)c2cccc(=O)[nH]2)cc1-c1ccccc1
InChIInChI=1S/C26H26N4O3/c1-26(2,3)33-25(32)30-21(20-13-8-5-9-14-20)17-23(28-30)29(18-19-11-6-4-7-12-19)22-15-10-16-24(31)27-22/h4-17H,18H2,1-3H3,(H,27,31)
InChIKeyZYWLOILZJCQPFM-UHFFFAOYSA-N
XLogP5.36
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-phenylpyrazole-1-carboxylate
CID 177322393
tert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate
CID 177322438
tert-butyl 5-(2-hydroxy-6-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate
CID 177233802
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate
CID 89082829
tert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate
CID 89180129
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylpyrrole-1-carboxylate
CID 11531177
tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate
CID 139434985
tert-butyl 4-phenylimidazole-1-carboxylate
CID 141103955
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate
CID 101458521

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate (CID 177322471) is tert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(N(Cc2ccccc2)c2cccc(=O)[nH]2)cc1-c1ccccc1.
What is the InChIKey of tert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate?
The InChIKey is ZYWLOILZJCQPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-26(2,3)33-25(32)30-21(20-13-8-5-9-14-20)17-23(28-30)29(18-19-11-6-4-7-12-19)22-15-10-16-24(31)27-22/h4-17H,18H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate?
tert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate is sourced from PubChem (CID 177322471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).