tert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate

C29H31N5O4 — CID 135848681

IUPACtert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(NC(=O)OC(C)(C)C)c4)c3O)c2=O)cc1C
InChIInChI=1S/C29H31N5O4/c1-17-13-14-22(15-18(17)2)34-27(36)25(19(3)33-34)32-31-24-12-8-11-23(26(24)35)20-9-7-10-21(16-20)30-28(37)38-29(4,5)6/h7-16,33,35H,1-6H3,(H,30,37)/b32-31+
InChIKeyIVSGQUZVWCHXGD-QNEJGDQOSA-N
MW513.60 g/mol
LogP7.23
Rot. Bonds5

About tert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate

tert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate (PubChem CID 135848681) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate
PubChem CID135848681
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Nametert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(NC(=O)OC(C)(C)C)c4)c3O)c2=O)cc1C
InChIInChI=1S/C29H31N5O4/c1-17-13-14-22(15-18(17)2)34-27(36)25(19(3)33-34)32-31-24-12-8-11-23(26(24)35)20-9-7-10-21(16-20)30-28(37)38-29(4,5)6/h7-16,33,35H,1-6H3,(H,30,37)/b32-31+
InChIKeyIVSGQUZVWCHXGD-QNEJGDQOSA-N
XLogP7.23
TPSA121.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate (CID 135848681) is tert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate is Cc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(NC(=O)OC(C)(C)C)c4)c3O)c2=O)cc1C.
What is the InChIKey of tert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate?
The InChIKey is IVSGQUZVWCHXGD-QNEJGDQOSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-17-13-14-22(15-18(17)2)34-27(36)25(19(3)33-34)32-31-24-12-8-11-23(26(24)35)20-9-7-10-21(16-20)30-28(37)38-29(4,5)6/h7-16,33,35H,1-6H3,(H,30,37)/b32-31+.
What are the key properties of tert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate?
tert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate has a molecular weight of 513.60 g/mol, XLogP of 7.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]carbamate is sourced from PubChem (CID 135848681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).