(E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]prop-2-enal

C19H17FN4O — CID 14851311

IUPAC(E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]prop-2-enal
SMILESCC(C)c1nn(-c2cnccn2)c(-c2ccc(F)cc2)c1/C=C/C=O
InChIInChI=1S/C19H17FN4O/c1-13(2)18-16(4-3-11-25)19(14-5-7-15(20)8-6-14)24(23-18)17-12-21-9-10-22-17/h3-13H,1-2H3/b4-3+
InChIKeyHMDZPJPTARQMRF-ONEGZZNKSA-N
MW336.37 g/mol
LogP3.80
Rot. Bonds5

About (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]prop-2-enal

(E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]prop-2-enal (PubChem CID 14851311) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]prop-2-enal
PubChem CID14851311
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name(E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]prop-2-enal
SMILESCC(C)c1nn(-c2cnccn2)c(-c2ccc(F)cc2)c1/C=C/C=O
InChIInChI=1S/C19H17FN4O/c1-13(2)18-16(4-3-11-25)19(14-5-7-15(20)8-6-14)24(23-18)17-12-21-9-10-22-17/h3-13H,1-2H3/b4-3+
InChIKeyHMDZPJPTARQMRF-ONEGZZNKSA-N
XLogP3.80
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]prop-2-enal?
The IUPAC name of (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]prop-2-enal (CID 14851311) is (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]prop-2-enal?
The canonical SMILES for (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]prop-2-enal is CC(C)c1nn(-c2cnccn2)c(-c2ccc(F)cc2)c1/C=C/C=O.
What is the InChIKey of (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]prop-2-enal?
The InChIKey is HMDZPJPTARQMRF-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H17FN4O/c1-13(2)18-16(4-3-11-25)19(14-5-7-15(20)8-6-14)24(23-18)17-12-21-9-10-22-17/h3-13H,1-2H3/b4-3+.
What are the key properties of (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]prop-2-enal?
(E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]prop-2-enal has a molecular weight of 336.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]prop-2-enal is sourced from PubChem (CID 14851311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).