tert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate

C33H31N5O4 — CID 139095182

IUPACtert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate
SMILESCC1=NN(c2ccccc2)C(=O)[C@]1(NC(=O)OC(C)(C)C)[C@]1(C)C(=O)N(c2ccccc2)N=C1C#Cc1ccccc1
InChIInChI=1S/C33H31N5O4/c1-23-33(34-30(41)42-31(2,3)4,29(40)38(35-23)26-19-13-8-14-20-26)32(5)27(22-21-24-15-9-6-10-16-24)36-37(28(32)39)25-17-11-7-12-18-25/h6-20H,1-5H3,(H,34,41)/t32-,33-/m0/s1
InChIKeySPZQIMRUGUTRAB-LQJZCPKCSA-N
MW561.64 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate

tert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate (PubChem CID 139095182) has the molecular formula C33H31N5O4 and a molecular weight of 561.64 g/mol. Its IUPAC name is tert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate
PubChem CID139095182
Molecular FormulaC33H31N5O4
Molecular Weight561.64 g/mol
Exact Mass561.24
IUPAC Nametert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate
SMILESCC1=NN(c2ccccc2)C(=O)[C@]1(NC(=O)OC(C)(C)C)[C@]1(C)C(=O)N(c2ccccc2)N=C1C#Cc1ccccc1
InChIInChI=1S/C33H31N5O4/c1-23-33(34-30(41)42-31(2,3)4,29(40)38(35-23)26-19-13-8-14-20-26)32(5)27(22-21-24-15-9-6-10-16-24)36-37(28(32)39)25-17-11-7-12-18-25/h6-20H,1-5H3,(H,34,41)/t32-,33-/m0/s1
InChIKeySPZQIMRUGUTRAB-LQJZCPKCSA-N
XLogP5.13
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
[3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate
CID 139095183
tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate
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CID 12035507
tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate
CID 51356016
tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate
CID 122384994
[[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
CID 129057186
tert-butyl N-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]carbamate
CID 52903782
tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate
CID 134491788
tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]oxidanium
CID 145300620
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate (CID 139095182) is tert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate is CC1=NN(c2ccccc2)C(=O)[C@]1(NC(=O)OC(C)(C)C)[C@]1(C)C(=O)N(c2ccccc2)N=C1C#Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate?
The InChIKey is SPZQIMRUGUTRAB-LQJZCPKCSA-N. The full InChI is InChI=1S/C33H31N5O4/c1-23-33(34-30(41)42-31(2,3)4,29(40)38(35-23)26-19-13-8-14-20-26)32(5)27(22-21-24-15-9-6-10-16-24)36-37(28(32)39)25-17-11-7-12-18-25/h6-20H,1-5H3,(H,34,41)/t32-,33-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate?
tert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate has a molecular weight of 561.64 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate is sourced from PubChem (CID 139095182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).