tert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate

C24H38N6O6Si — CID 171630167

IUPACtert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate
SMILESCc1nn(COCC[Si](C)(C)C)c(-c2cc(N3CCOCC3)ncc2NC(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C24H38N6O6Si/c1-17-21(30(32)33)22(29(27-17)16-35-12-13-37(5,6)7)18-14-20(28-8-10-34-11-9-28)25-15-19(18)26-23(31)36-24(2,3)4/h14-15H,8-13,16H2,1-7H3,(H,26,31)
InChIKeyBEZYSMXUFGLJHV-UHFFFAOYSA-N
MW534.69 g/mol
LogP4.66
Rot. Bonds9

About tert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate

tert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate (PubChem CID 171630167) has the molecular formula C24H38N6O6Si and a molecular weight of 534.69 g/mol. Its IUPAC name is tert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate
PubChem CID171630167
Molecular FormulaC24H38N6O6Si
Molecular Weight534.69 g/mol
Exact Mass534.26
IUPAC Nametert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate
SMILESCc1nn(COCC[Si](C)(C)C)c(-c2cc(N3CCOCC3)ncc2NC(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C24H38N6O6Si/c1-17-21(30(32)33)22(29(27-17)16-35-12-13-37(5,6)7)18-14-20(28-8-10-34-11-9-28)25-15-19(18)26-23(31)36-24(2,3)4/h14-15H,8-13,16H2,1-7H3,(H,26,31)
InChIKeyBEZYSMXUFGLJHV-UHFFFAOYSA-N
XLogP4.66
TPSA133.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate (CID 171630167) is tert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate is Cc1nn(COCC[Si](C)(C)C)c(-c2cc(N3CCOCC3)ncc2NC(=O)OC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate?
The InChIKey is BEZYSMXUFGLJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O6Si/c1-17-21(30(32)33)22(29(27-17)16-35-12-13-37(5,6)7)18-14-20(28-8-10-34-11-9-28)25-15-19(18)26-23(31)36-24(2,3)4/h14-15H,8-13,16H2,1-7H3,(H,26,31).
What are the key properties of tert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate?
tert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate has a molecular weight of 534.69 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate is sourced from PubChem (CID 171630167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).