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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Related Compounds

3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine
CID 171630150
tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate
CID 175353189
tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
CID 66851624
tert-butyl N-[2-[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]thiophen-3-yl]carbamate
CID 86717532
tert-butyl N-[4-[5-ethenyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]carbamate
CID 151832153
tert-butyl N-[(6-morpholin-4-yl-3-pyridinyl)methyl]carbamate
CID 63787976
tert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 73425304
tert-butyl 6-morpholin-4-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 132821970
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 123571753
tert-butyl N-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate
CID 152533189
tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate
CID 171616920
tert-butyl 5-acetyl-2-morpholin-4-ylpyridine-4-carboxylate
CID 177253416

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).