ethyl (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoate

C22H22FN3O2 — CID 14851297

IUPACethyl (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C(C)C)nn(-c2ccccn2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2/c1-4-28-20(27)13-12-18-21(15(2)3)25-26(19-7-5-6-14-24-19)22(18)16-8-10-17(23)11-9-16/h5-15H,4H2,1-3H3/b13-12+
InChIKeyUDKVMENXAJHWSD-OUKQBFOZSA-N
MW379.44 g/mol
LogP4.77
Rot. Bonds6

About ethyl (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoate

ethyl (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoate (PubChem CID 14851297) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is ethyl (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoate
PubChem CID14851297
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Nameethyl (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C(C)C)nn(-c2ccccn2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2/c1-4-28-20(27)13-12-18-21(15(2)3)25-26(19-7-5-6-14-24-19)22(18)16-8-10-17(23)11-9-16/h5-15H,4H2,1-3H3/b13-12+
InChIKeyUDKVMENXAJHWSD-OUKQBFOZSA-N
XLogP4.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.77
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 ethyl (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoate (CID 14851297) is ethyl (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(C(C)C)nn(-c2ccccn2)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoate?
The InChIKey is UDKVMENXAJHWSD-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-4-28-20(27)13-12-18-21(15(2)3)25-26(19-7-5-6-14-24-19)22(18)16-8-10-17(23)11-9-16/h5-15H,4H2,1-3H3/b13-12+.
What are the key properties of ethyl (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoate?
ethyl (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoate has a molecular weight of 379.44 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 14851297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).