tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate

C24H27N5O6 — CID 57436900

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c([N+](=O)[O-])c(-c2cccnc2)nn1-c1ccccc1
InChIInChI=1S/C24H27N5O6/c1-23(2,3)34-21(30)27(22(31)35-24(4,5)6)20-19(29(32)33)18(16-11-10-14-25-15-16)26-28(20)17-12-8-7-9-13-17/h7-15H,1-6H3
InChIKeySLGMTSGPYGVTOY-UHFFFAOYSA-N
MW481.51 g/mol
LogP5.52
Rot. Bonds4

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate (PubChem CID 57436900) has the molecular formula C24H27N5O6 and a molecular weight of 481.51 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate
PubChem CID57436900
Molecular FormulaC24H27N5O6
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c([N+](=O)[O-])c(-c2cccnc2)nn1-c1ccccc1
InChIInChI=1S/C24H27N5O6/c1-23(2,3)34-21(30)27(22(31)35-24(4,5)6)20-19(29(32)33)18(16-11-10-14-25-15-16)26-28(20)17-12-8-7-9-13-17/h7-15H,1-6H3
InChIKeySLGMTSGPYGVTOY-UHFFFAOYSA-N
XLogP5.52
TPSA129.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethyl-4-propyl-1H-pyrazol-1-yl)-3-nitropyridine
CID 3749180
4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitro-1H-pyrazol-1-yl)pyrimidine
CID 7424274
ethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitropyridin-4-yl]-N-benzylcarbamate
CID 67455214
ethyl N-[2-amino-3-nitro-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridin-4-yl]-N-benzylcarbamate
CID 67455755
[2-Amino-6-(4-fluoro-pyrazol-1-yl)-3-nitro-pyridin-4-yl]-benzyl-carbamic acid ethyl ester
CID 67458523
tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
CID 71538371
Tert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate
CID 71538932
Tert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 89434587
Tert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate
CID 117796574
Tert-butyl 3-[[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]azetidine-1-carboxylate
CID 124190535
tert-butyl N-[3-[(1,5-dimethylpyrazol-3-yl)methylamino]-5-(4-fluorophenyl)-2-pyridinyl]carbamate
CID 140869511
[2-Amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid
CID 141181754

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate (CID 57436900) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c([N+](=O)[O-])c(-c2cccnc2)nn1-c1ccccc1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate?
The InChIKey is SLGMTSGPYGVTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O6/c1-23(2,3)34-21(30)27(22(31)35-24(4,5)6)20-19(29(32)33)18(16-11-10-14-25-15-16)26-28(20)17-12-8-7-9-13-17/h7-15H,1-6H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate has a molecular weight of 481.51 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate is sourced from PubChem (CID 57436900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).