1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one

C23H20FN5O — CID 157430395

IUPAC1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one
SMILESCc1cc(-c2ncc(CCC(=O)c3cc(-c4cncc(F)c4)n[nH]3)cc2C)ccn1
InChIInChI=1S/C23H20FN5O/c1-14-7-16(11-27-23(14)17-5-6-26-15(2)8-17)3-4-22(30)21-10-20(28-29-21)18-9-19(24)13-25-12-18/h5-13H,3-4H2,1-2H3,(H,28,29)
InChIKeyIEZYNHRVYGBAES-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.50
Rot. Bonds6

About 1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one

1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one (PubChem CID 157430395) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one
PubChem CID157430395
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one
SMILESCc1cc(-c2ncc(CCC(=O)c3cc(-c4cncc(F)c4)n[nH]3)cc2C)ccn1
InChIInChI=1S/C23H20FN5O/c1-14-7-16(11-27-23(14)17-5-6-26-15(2)8-17)3-4-22(30)21-10-20(28-29-21)18-9-19(24)13-25-12-18/h5-13H,3-4H2,1-2H3,(H,28,29)
InChIKeyIEZYNHRVYGBAES-UHFFFAOYSA-N
XLogP4.50
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one (CID 157430395) is 1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one is Cc1cc(-c2ncc(CCC(=O)c3cc(-c4cncc(F)c4)n[nH]3)cc2C)ccn1.
What is the InChIKey of 1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one?
The InChIKey is IEZYNHRVYGBAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c1-14-7-16(11-27-23(14)17-5-6-26-15(2)8-17)3-4-22(30)21-10-20(28-29-21)18-9-19(24)13-25-12-18/h5-13H,3-4H2,1-2H3,(H,28,29).
What are the key properties of 1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one?
1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one has a molecular weight of 401.45 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 157430395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).