(4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one

C23H23FN4O3 — CID 6439433

IUPAC(4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nn(-c2cnccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C23H23FN4O3/c1-14(2)22-19(8-7-18-11-17(29)12-21(30)31-18)23(15-3-5-16(24)6-4-15)28(27-22)20-13-25-9-10-26-20/h3-10,13-14,17-18,29H,11-12H2,1-2H3/b8-7+/t17-,18-/m1/s1
InChIKeyDGFDLCBGMWSZNF-HNGSOEQISA-N
MW422.46 g/mol
LogP3.67
Rot. Bonds5

About (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 6439433) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID6439433
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name(4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nn(-c2cnccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C23H23FN4O3/c1-14(2)22-19(8-7-18-11-17(29)12-21(30)31-18)23(15-3-5-16(24)6-4-15)28(27-22)20-13-25-9-10-26-20/h3-10,13-14,17-18,29H,11-12H2,1-2H3/b8-7+/t17-,18-/m1/s1
InChIKeyDGFDLCBGMWSZNF-HNGSOEQISA-N
XLogP3.67
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one (CID 6439433) is (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1nn(-c2cnccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is DGFDLCBGMWSZNF-HNGSOEQISA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-14(2)22-19(8-7-18-11-17(29)12-21(30)31-18)23(15-3-5-16(24)6-4-15)28(27-22)20-13-25-9-10-26-20/h3-10,13-14,17-18,29H,11-12H2,1-2H3/b8-7+/t17-,18-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 422.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 6439433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).