tert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C21H28ClN3O6 — CID 118538542

IUPACtert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCN1N=C(c2ccccc2Cl)C(C)(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C21H28ClN3O6/c1-19(2,3)29-17(27)25(31-18(28)30-20(4,5)6)21(7)15(23-24(8)16(21)26)13-11-9-10-12-14(13)22/h9-12H,1-8H3
InChIKeyNHVCDSBYTKCSFY-UHFFFAOYSA-N
MW453.92 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 118538542) has the molecular formula C21H28ClN3O6 and a molecular weight of 453.92 g/mol. Its IUPAC name is tert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

Compound Nametert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
PubChem CID118538542
Molecular FormulaC21H28ClN3O6
Molecular Weight453.92 g/mol
Exact Mass453.17
IUPAC Nametert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCN1N=C(c2ccccc2Cl)C(C)(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C21H28ClN3O6/c1-19(2,3)29-17(27)25(31-18(28)30-20(4,5)6)21(7)15(23-24(8)16(21)26)13-11-9-10-12-14(13)22/h9-12H,1-8H3
InChIKeyNHVCDSBYTKCSFY-UHFFFAOYSA-N
XLogP4.38
TPSA97.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl [[3-(2-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118538205
tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118542242
[[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
CID 129057186
tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118538220
tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118538453
tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118537942
tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-chlorophenyl)-1λ3-ioda-3,4-diazacyclopenta-1,4-diene-3-carboxylate
CID 172633352
tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11793055
tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate
CID 118538468
tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate
CID 118538337
[(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate
CID 53241185
4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one
CID 118538402

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 118538542) is tert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is CN1N=C(c2ccccc2Cl)C(C)(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is NHVCDSBYTKCSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O6/c1-19(2,3)29-17(27)25(31-18(28)30-20(4,5)6)21(7)15(23-24(8)16(21)26)13-11-9-10-12-14(13)22/h9-12H,1-8H3.
What are the key properties of tert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 453.92 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 118538542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).