2-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile

C23H18FN5O2 — CID 135355059

IUPAC2-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCCOc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
InChIInChI=1S/C23H18FN5O2/c1-3-31-22-8-7-15(11-26-22)17-9-23(30)28(2)14-19(17)16-12-27-29(13-16)21-6-4-5-20(24)18(21)10-25/h4-9,11-14H,3H2,1-2H3
InChIKeyIEOGTDYCUMUSEE-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.71
Rot. Bonds5

About 2-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile

2-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (PubChem CID 135355059) has the molecular formula C23H18FN5O2 and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
PubChem CID135355059
Molecular FormulaC23H18FN5O2
Molecular Weight415.43 g/mol
Exact Mass415.14
IUPAC Name2-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCCOc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
InChIInChI=1S/C23H18FN5O2/c1-3-31-22-8-7-15(11-26-22)17-9-23(30)28(2)14-19(17)16-12-27-29(13-16)21-6-4-5-20(24)18(21)10-25/h4-9,11-14H,3H2,1-2H3
InChIKeyIEOGTDYCUMUSEE-UHFFFAOYSA-N
XLogP3.71
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (CID 135355059) is 2-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is CCOc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1.
What is the InChIKey of 2-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The InChIKey is IEOGTDYCUMUSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O2/c1-3-31-22-8-7-15(11-26-22)17-9-23(30)28(2)14-19(17)16-12-27-29(13-16)21-6-4-5-20(24)18(21)10-25/h4-9,11-14H,3H2,1-2H3.
What are the key properties of 2-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
2-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile has a molecular weight of 415.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 135355059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).