2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-4-methoxybenzonitrile

C23H17FN4O2 — CID 135355535

IUPAC2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(-n2cc(-c3cn(C)c(=O)cc3-c3ccc(F)cc3)cn2)c1
InChIInChI=1S/C23H17FN4O2/c1-27-14-21(20(10-23(27)29)15-3-6-18(24)7-4-15)17-12-26-28(13-17)22-9-19(30-2)8-5-16(22)11-25/h3-10,12-14H,1-2H3
InChIKeyZYHWXJKZIKRRFT-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.92
Rot. Bonds4

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

2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-4-methoxybenzonitrile (PubChem CID 135355535) has the molecular formula C23H17FN4O2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-4-methoxybenzonitrile
PubChem CID135355535
Molecular FormulaC23H17FN4O2
Molecular Weight400.41 g/mol
Exact Mass400.13
IUPAC Name2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(-n2cc(-c3cn(C)c(=O)cc3-c3ccc(F)cc3)cn2)c1
InChIInChI=1S/C23H17FN4O2/c1-27-14-21(20(10-23(27)29)15-3-6-18(24)7-4-15)17-12-26-28(13-17)22-9-19(30-2)8-5-16(22)11-25/h3-10,12-14H,1-2H3
InChIKeyZYHWXJKZIKRRFT-UHFFFAOYSA-N
XLogP3.92
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-4-methoxybenzonitrile?
The IUPAC name of 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-4-methoxybenzonitrile (CID 135355535) is 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-4-methoxybenzonitrile?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-4-methoxybenzonitrile is COc1ccc(C#N)c(-n2cc(-c3cn(C)c(=O)cc3-c3ccc(F)cc3)cn2)c1.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-4-methoxybenzonitrile?
The InChIKey is ZYHWXJKZIKRRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O2/c1-27-14-21(20(10-23(27)29)15-3-6-18(24)7-4-15)17-12-26-28(13-17)22-9-19(30-2)8-5-16(22)11-25/h3-10,12-14H,1-2H3.
What are the key properties of 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-4-methoxybenzonitrile?
2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-4-methoxybenzonitrile has a molecular weight of 400.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 135355535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).