ethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine

C25H24N4O5 — CID 157393763

IUPACethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine
SMILESC#Cc1[nH]nc(N)c1-c1ccccc1.CCOC(=O)C(C(C)=O)c1nc2c(OC)cccc2o1
InChIInChI=1S/C14H15NO5.C11H9N3/c1-4-19-14(17)11(8(2)16)13-15-12-9(18-3)6-5-7-10(12)20-13;1-2-9-10(11(12)14-13-9)8-6-4-3-5-7-8/h5-7,11H,4H2,1-3H3;1,3-7H,(H3,12,13,14)
InChIKeyBMICKJPKJAVDPT-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.71
Rot. Bonds6

About ethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine

ethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine (PubChem CID 157393763) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is ethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine.

Molecular Properties

Compound Nameethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine
PubChem CID157393763
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Nameethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine
SMILESC#Cc1[nH]nc(N)c1-c1ccccc1.CCOC(=O)C(C(C)=O)c1nc2c(OC)cccc2o1
InChIInChI=1S/C14H15NO5.C11H9N3/c1-4-19-14(17)11(8(2)16)13-15-12-9(18-3)6-5-7-10(12)20-13;1-2-9-10(11(12)14-13-9)8-6-4-3-5-7-8/h5-7,11H,4H2,1-3H3;1,3-7H,(H3,12,13,14)
InChIKeyBMICKJPKJAVDPT-UHFFFAOYSA-N
XLogP3.71
TPSA133.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine?
The IUPAC name of ethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine (CID 157393763) is ethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine.
What is the SMILES notation for ethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine?
The canonical SMILES for ethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine is C#Cc1[nH]nc(N)c1-c1ccccc1.CCOC(=O)C(C(C)=O)c1nc2c(OC)cccc2o1.
What is the InChIKey of ethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine?
The InChIKey is BMICKJPKJAVDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5.C11H9N3/c1-4-19-14(17)11(8(2)16)13-15-12-9(18-3)6-5-7-10(12)20-13;1-2-9-10(11(12)14-13-9)8-6-4-3-5-7-8/h5-7,11H,4H2,1-3H3;1,3-7H,(H3,12,13,14).
What are the key properties of ethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine?
ethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine has a molecular weight of 460.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxy-1,3-benzoxazol-2-yl)-3-oxobutanoate;5-ethynyl-4-phenyl-1H-pyrazol-3-amine is sourced from PubChem (CID 157393763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).