tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate

C22H25F3N4O3 — CID 168965790

IUPACtert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)NCC1CN(c2ccc(C(F)(F)F)cc2)c2ccnn2C1
InChIInChI=1S/C22H25F3N4O3/c1-21(2,3)32-20(31)9-8-18(30)26-12-15-13-28(19-10-11-27-29(19)14-15)17-6-4-16(5-7-17)22(23,24)25/h4-11,15H,12-14H2,1-3H3,(H,26,30)/b9-8+
InChIKeyUZALDOKDWXQMMI-CMDGGOBGSA-N
MW450.46 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate

tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate (PubChem CID 168965790) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate
PubChem CID168965790
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Nametert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)NCC1CN(c2ccc(C(F)(F)F)cc2)c2ccnn2C1
InChIInChI=1S/C22H25F3N4O3/c1-21(2,3)32-20(31)9-8-18(30)26-12-15-13-28(19-10-11-27-29(19)14-15)17-6-4-16(5-7-17)22(23,24)25/h4-11,15H,12-14H2,1-3H3,(H,26,30)/b9-8+
InChIKeyUZALDOKDWXQMMI-CMDGGOBGSA-N
XLogP3.68
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
CID 175895011
2-methoxy-N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
CID 168965861
N-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 168965859
N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945464
N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 169043846
N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945486
N-[[(6R)-4-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945467
butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]amino]methyl]prop-2-enoate
CID 168966046
tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
CID 168965853
CID 168966022
CID 168966022
N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide
CID 170679886
N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 111460408

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate?
The IUPAC name of tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate (CID 168965790) is tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate?
The canonical SMILES for tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate is CC(C)(C)OC(=O)/C=C/C(=O)NCC1CN(c2ccc(C(F)(F)F)cc2)c2ccnn2C1.
What is the InChIKey of tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate?
The InChIKey is UZALDOKDWXQMMI-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-21(2,3)32-20(31)9-8-18(30)26-12-15-13-28(19-10-11-27-29(19)14-15)17-6-4-16(5-7-17)22(23,24)25/h4-11,15H,12-14H2,1-3H3,(H,26,30)/b9-8+.
What are the key properties of tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate?
tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate has a molecular weight of 450.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate is sourced from PubChem (CID 168965790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).