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

C27H35F3N4O4 — CID 168966046

About 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

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 (PubChem CID 168966046) has the molecular formula C27H35F3N4O4 and a molecular weight of 536.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 168966046
• Molecular Formula: C27H35F3N4O4
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.26
• IUPAC Name: 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
• SMILES: C=C(CN(CC1CN(c2ccc(C(F)(F)F)cc2)c2ccnn2C1)C(=O)OC(C)(C)C)C(=O)OCCCC
• InChI: InChI=1S/C27H35F3N4O4/c1-6-7-14-37-24(35)19(2)15-32(25(36)38-26(3,4)5)16-20-17-33(23-12-13-31-34(23)18-20)22-10-8-21(9-11-22)27(28,29)30/h8-13,20H,2,6-7,14-18H2,1,3-5H3
• InChIKey: ODICLJLGPRSCSM-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C(CN(CC1CN(c2ccc(C(F)(F)F)cc2)c2ccnn2C1)C(=O)OC(C)(C)C)C(=O)OCCCC.

What is the InChIKey of 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?

The InChIKey is ODICLJLGPRSCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O4/c1-6-7-14-37-24(35)19(2)15-32(25(36)38-26(3,4)5)16-20-17-33(23-12-13-31-34(23)18-20)22-10-8-21(9-11-22)27(28,29)30/h8-13,20H,2,6-7,14-18H2,1,3-5H3.

What are the key properties of 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?

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 has a molecular weight of 536.60 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 168966046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).