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

C23H18FN5O — CID 135355357

IUPAC2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCCc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
InChIInChI=1S/C23H18FN5O/c1-3-17-8-7-15(11-26-17)18-9-23(30)28(2)14-20(18)16-12-27-29(13-16)22-6-4-5-21(24)19(22)10-25/h4-9,11-14H,3H2,1-2H3
InChIKeyVTMCMXUGIVORDX-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.87
Rot. Bonds4

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

2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (PubChem CID 135355357) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
PubChem CID135355357
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCCc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
InChIInChI=1S/C23H18FN5O/c1-3-17-8-7-15(11-26-17)18-9-23(30)28(2)14-20(18)16-12-27-29(13-16)22-6-4-5-21(24)19(22)10-25/h4-9,11-14H,3H2,1-2H3
InChIKeyVTMCMXUGIVORDX-UHFFFAOYSA-N
XLogP3.87
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (CID 135355357) is 2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is CCc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1.
What is the InChIKey of 2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The InChIKey is VTMCMXUGIVORDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O/c1-3-17-8-7-15(11-26-17)18-9-23(30)28(2)14-20(18)16-12-27-29(13-16)22-6-4-5-21(24)19(22)10-25/h4-9,11-14H,3H2,1-2H3.
What are the key properties of 2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile has a molecular weight of 399.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 135355357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).