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

C21H28FN3O6 — CID 118538205

IUPACtert-butyl [[3-(2-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCN1N=C(c2ccccc2F)C(C)(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C21H28FN3O6/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
InChIKeyZVCAVAGYBQPNDD-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.86
Rot. Bonds2

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

tert-butyl [[3-(2-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 118538205) has the molecular formula C21H28FN3O6 and a molecular weight of 437.47 g/mol. Its IUPAC name is tert-butyl [[3-(2-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

Compound Nametert-butyl [[3-(2-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
PubChem CID118538205
Molecular FormulaC21H28FN3O6
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Nametert-butyl [[3-(2-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCN1N=C(c2ccccc2F)C(C)(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C21H28FN3O6/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
InChIKeyZVCAVAGYBQPNDD-UHFFFAOYSA-N
XLogP3.86
TPSA97.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [[3-(2-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [[3-(2-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 118538205) is tert-butyl [[3-(2-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [[3-(2-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [[3-(2-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is CN1N=C(c2ccccc2F)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-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is ZVCAVAGYBQPNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O6/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-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [[3-(2-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 437.47 g/mol, XLogP of 3.86, 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-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 118538205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).