(E)-3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid

C18H14FN3O3 — CID 142526774

IUPAC(E)-3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1F
InChIInChI=1S/C18H14FN3O3/c19-18-12(4-7-17(23)24)2-1-3-13(18)11-25-14-5-6-15(20-10-14)16-8-9-21-22-16/h1-10H,11H2,(H,21,22)(H,23,24)/b7-4+
InChIKeyJQXVUSYFSKLKEA-QPJJXVBHSA-N
MW339.33 g/mol
LogP3.29
Rot. Bonds6

About (E)-3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid (PubChem CID 142526774) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is (E)-3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid
PubChem CID142526774
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC Name(E)-3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1F
InChIInChI=1S/C18H14FN3O3/c19-18-12(4-7-17(23)24)2-1-3-13(18)11-25-14-5-6-15(20-10-14)16-8-9-21-22-16/h1-10H,11H2,(H,21,22)(H,23,24)/b7-4+
InChIKeyJQXVUSYFSKLKEA-QPJJXVBHSA-N
XLogP3.29
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid (CID 142526774) is (E)-3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1F.
What is the InChIKey of (E)-3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid?
The InChIKey is JQXVUSYFSKLKEA-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H14FN3O3/c19-18-12(4-7-17(23)24)2-1-3-13(18)11-25-14-5-6-15(20-10-14)16-8-9-21-22-16/h1-10H,11H2,(H,21,22)(H,23,24)/b7-4+.
What are the key properties of (E)-3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 339.33 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 142526774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).