ethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate

C13H18N2O3 — CID 169480906

IUPACethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cnn([C@@H]2CCCCO2)c1
InChIInChI=1S/C13H18N2O3/c1-2-17-13(16)7-6-11-9-14-15(10-11)12-5-3-4-8-18-12/h6-7,9-10,12H,2-5,8H2,1H3/t12-/m0/s1
InChIKeyXBZXEBUAQDDCCG-LBPRGKRZSA-N
MW250.30 g/mol
LogP2.16
Rot. Bonds4

About ethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate

ethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate (PubChem CID 169480906) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate
PubChem CID169480906
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cnn([C@@H]2CCCCO2)c1
InChIInChI=1S/C13H18N2O3/c1-2-17-13(16)7-6-11-9-14-15(10-11)12-5-3-4-8-18-12/h6-7,9-10,12H,2-5,8H2,1H3/t12-/m0/s1
InChIKeyXBZXEBUAQDDCCG-LBPRGKRZSA-N
XLogP2.16
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.16
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 ethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate (CID 169480906) is ethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate is CCOC(=O)C=Cc1cnn([C@@H]2CCCCO2)c1.
What is the InChIKey of ethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate?
The InChIKey is XBZXEBUAQDDCCG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-17-13(16)7-6-11-9-14-15(10-11)12-5-3-4-8-18-12/h6-7,9-10,12H,2-5,8H2,1H3/t12-/m0/s1.
What are the key properties of ethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate?
ethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 250.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 169480906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).