methyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate

C12H16N2O3 — CID 139469066

IUPACmethyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnn(C2CCCCO2)c1
InChIInChI=1S/C12H16N2O3/c1-16-12(15)6-5-10-8-13-14(9-10)11-4-2-3-7-17-11/h5-6,8-9,11H,2-4,7H2,1H3/b6-5+
InChIKeyQKEIBXUEZWZAEH-AATRIKPKSA-N
MW236.27 g/mol
LogP1.77
Rot. Bonds3

About methyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate

methyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate (PubChem CID 139469066) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate
PubChem CID139469066
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnn(C2CCCCO2)c1
InChIInChI=1S/C12H16N2O3/c1-16-12(15)6-5-10-8-13-14(9-10)11-4-2-3-7-17-11/h5-6,8-9,11H,2-4,7H2,1H3/b6-5+
InChIKeyQKEIBXUEZWZAEH-AATRIKPKSA-N
XLogP1.77
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate (CID 139469066) is methyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate is COC(=O)/C=C/c1cnn(C2CCCCO2)c1.
What is the InChIKey of methyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is QKEIBXUEZWZAEH-AATRIKPKSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-16-12(15)6-5-10-8-13-14(9-10)11-4-2-3-7-17-11/h5-6,8-9,11H,2-4,7H2,1H3/b6-5+.
What are the key properties of methyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate?
methyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 139469066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).