methyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate

C17H20N4O2 — CID 162485532

IUPACmethyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate
SMILES[2H]C([2H])([2H])C(C)n1nc(-c2ccc(C(C)C(=O)OC)cc2)c([N+]#[C-])c1N
InChIInChI=1S/C17H20N4O2/c1-10(2)21-16(18)15(19-4)14(20-21)13-8-6-12(7-9-13)11(3)17(22)23-5/h6-11H,18H2,1-3,5H3/i1D3
InChIKeyHMAPBYZJVBPMCB-FIBGUPNXSA-N
MW315.39 g/mol
LogP3.54
Rot. Bonds5

About methyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate

methyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate (PubChem CID 162485532) has the molecular formula C17H20N4O2 and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate
PubChem CID162485532
Molecular FormulaC17H20N4O2
Molecular Weight315.39 g/mol
Exact Mass315.18
IUPAC Namemethyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate
SMILES[2H]C([2H])([2H])C(C)n1nc(-c2ccc(C(C)C(=O)OC)cc2)c([N+]#[C-])c1N
InChIInChI=1S/C17H20N4O2/c1-10(2)21-16(18)15(19-4)14(20-21)13-8-6-12(7-9-13)11(3)17(22)23-5/h6-11H,18H2,1-3,5H3/i1D3
InChIKeyHMAPBYZJVBPMCB-FIBGUPNXSA-N
XLogP3.54
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate?
The IUPAC name of methyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate (CID 162485532) is methyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate?
The canonical SMILES for methyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate is [2H]C([2H])([2H])C(C)n1nc(-c2ccc(C(C)C(=O)OC)cc2)c([N+]#[C-])c1N.
What is the InChIKey of methyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate?
The InChIKey is HMAPBYZJVBPMCB-FIBGUPNXSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-10(2)21-16(18)15(19-4)14(20-21)13-8-6-12(7-9-13)11(3)17(22)23-5/h6-11H,18H2,1-3,5H3/i1D3.
What are the key properties of methyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate?
methyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate has a molecular weight of 315.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate is sourced from PubChem (CID 162485532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).