tert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate

C20H23F2N5O3 — CID 121331397

IUPACtert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(F)c(F)cc(-n3cccn3)c2o1
InChIInChI=1S/C20H23F2N5O3/c1-12-11-25(19(28)30-20(2,3)4)8-9-26(12)18-24-16-15(22)13(21)10-14(17(16)29-18)27-7-5-6-23-27/h5-7,10,12H,8-9,11H2,1-4H3
InChIKeyKNKUEYNIRDJNRK-UHFFFAOYSA-N
MW419.43 g/mol
LogP3.74
Rot. Bonds2

About tert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 121331397) has the molecular formula C20H23F2N5O3 and a molecular weight of 419.43 g/mol. Its IUPAC name is tert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
PubChem CID121331397
Molecular FormulaC20H23F2N5O3
Molecular Weight419.43 g/mol
Exact Mass419.18
IUPAC Nametert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(F)c(F)cc(-n3cccn3)c2o1
InChIInChI=1S/C20H23F2N5O3/c1-12-11-25(19(28)30-20(2,3)4)8-9-26(12)18-24-16-15(22)13(21)10-14(17(16)29-18)27-7-5-6-23-27/h5-7,10,12H,8-9,11H2,1-4H3
InChIKeyKNKUEYNIRDJNRK-UHFFFAOYSA-N
XLogP3.74
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 86270559
6-[1-(1,3-Benzoxazol-2-yl)azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 171524722
N-[2-(1,3-benzoxazol-2-yl)-5-methylpyrazol-3-yl]pyridine-2-carboxamide
CID 71934002
2-(1,3-Benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 147954391
2-[(5-Fluoro-1,3-benzoxazol-2-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 153582987
US10138229, Example 27
CID 73053204
((2S*,3R*)-3-(benzo[d]oxazol-2-yl(methyl)amino)-2-methylpiperidin-1-yl)(5-methyl-3-(2H-1,2,3-triazol-2-yl)pyridin-2-yl)methanone
CID 118885606
2-[2-[(4-Methylpyrazol-1-yl)methyl]morpholin-4-yl]-1,3-benzoxazole
CID 53565443
2-[[2-[(4-Methylpyrazol-1-yl)methyl]morpholin-4-yl]methyl]-1,3-benzoxazole
CID 53565879
N-[1-(4-methylpyrazol-1-yl)propan-2-yl]-1,3-benzoxazol-2-amine
CID 53566379
2-[2-(1,2,4-Triazol-1-ylmethyl)piperidin-1-yl]-1,3-benzoxazole
CID 53581670
N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 56778236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate (CID 121331397) is tert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(F)c(F)cc(-n3cccn3)c2o1.
What is the InChIKey of tert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is KNKUEYNIRDJNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O3/c1-12-11-25(19(28)30-20(2,3)4)8-9-26(12)18-24-16-15(22)13(21)10-14(17(16)29-18)27-7-5-6-23-27/h5-7,10,12H,8-9,11H2,1-4H3.
What are the key properties of tert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 419.43 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,5-difluoro-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121331397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).