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

C25H20FN5O2 — CID 135355532

IUPAC2-[4-[4-[6-(cyclopropylmethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(OCC3CC3)nc2)cc1=O
InChIInChI=1S/C25H20FN5O2/c1-30-14-21(18-12-29-31(13-18)23-4-2-3-22(26)20(23)10-27)19(9-25(30)32)17-7-8-24(28-11-17)33-15-16-5-6-16/h2-4,7-9,11-14,16H,5-6,15H2,1H3
InChIKeyXVPYMUDVBZKUNG-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.10
Rot. Bonds6

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

2-[4-[4-[6-(cyclopropylmethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (PubChem CID 135355532) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[4-[4-[6-(cyclopropylmethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[4-[6-(cyclopropylmethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
PubChem CID135355532
Molecular FormulaC25H20FN5O2
Molecular Weight441.47 g/mol
Exact Mass441.16
IUPAC Name2-[4-[4-[6-(cyclopropylmethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(OCC3CC3)nc2)cc1=O
InChIInChI=1S/C25H20FN5O2/c1-30-14-21(18-12-29-31(13-18)23-4-2-3-22(26)20(23)10-27)19(9-25(30)32)17-7-8-24(28-11-17)33-15-16-5-6-16/h2-4,7-9,11-14,16H,5-6,15H2,1H3
InChIKeyXVPYMUDVBZKUNG-UHFFFAOYSA-N
XLogP4.10
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.10
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-(cyclopropylmethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[4-[6-(cyclopropylmethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (CID 135355532) is 2-[4-[4-[6-(cyclopropylmethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[4-[6-(cyclopropylmethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[4-[6-(cyclopropylmethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is Cn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(OCC3CC3)nc2)cc1=O.
What is the InChIKey of 2-[4-[4-[6-(cyclopropylmethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The InChIKey is XVPYMUDVBZKUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2/c1-30-14-21(18-12-29-31(13-18)23-4-2-3-22(26)20(23)10-27)19(9-25(30)32)17-7-8-24(28-11-17)33-15-16-5-6-16/h2-4,7-9,11-14,16H,5-6,15H2,1H3.
What are the key properties of 2-[4-[4-[6-(cyclopropylmethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
2-[4-[4-[6-(cyclopropylmethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile has a molecular weight of 441.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-(cyclopropylmethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 135355532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).