methyl (E)-4-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]but-2-enoate

C14H16F3N3O4 — CID 146141794

IUPACmethyl (E)-4-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)Cn1nc(C(F)(F)F)c2c1CCOC2
InChIInChI=1S/C14H16F3N3O4/c1-23-12(22)3-2-5-18-11(21)7-20-10-4-6-24-8-9(10)13(19-20)14(15,16)17/h2-3H,4-8H2,1H3,(H,18,21)/b3-2+
InChIKeyFHHSGCLPUXRYPV-NSCUHMNNSA-N
MW347.29 g/mol
LogP0.82
Rot. Bonds5

About methyl (E)-4-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]but-2-enoate

methyl (E)-4-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]but-2-enoate (PubChem CID 146141794) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is methyl (E)-4-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]but-2-enoate
PubChem CID146141794
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Namemethyl (E)-4-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)Cn1nc(C(F)(F)F)c2c1CCOC2
InChIInChI=1S/C14H16F3N3O4/c1-23-12(22)3-2-5-18-11(21)7-20-10-4-6-24-8-9(10)13(19-20)14(15,16)17/h2-3H,4-8H2,1H3,(H,18,21)/b3-2+
InChIKeyFHHSGCLPUXRYPV-NSCUHMNNSA-N
XLogP0.82
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 50.82
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]but-2-enoate (CID 146141794) is methyl (E)-4-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)Cn1nc(C(F)(F)F)c2c1CCOC2.
What is the InChIKey of methyl (E)-4-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]but-2-enoate?
The InChIKey is FHHSGCLPUXRYPV-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c1-23-12(22)3-2-5-18-11(21)7-20-10-4-6-24-8-9(10)13(19-20)14(15,16)17/h2-3H,4-8H2,1H3,(H,18,21)/b3-2+.
What are the key properties of methyl (E)-4-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]but-2-enoate?
methyl (E)-4-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]but-2-enoate has a molecular weight of 347.29 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]but-2-enoate is sourced from PubChem (CID 146141794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).