4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile

C24H18ClN5O2 — CID 67575057

IUPAC4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile
SMILESCC(=O)Cn1ccc(Nc2cc(Cl)c(C#N)c(-c3ccc(Oc4ccccc4)cc3)n2)n1
InChIInChI=1S/C24H18ClN5O2/c1-16(31)15-30-12-11-22(29-30)27-23-13-21(25)20(14-26)24(28-23)17-7-9-19(10-8-17)32-18-5-3-2-4-6-18/h2-13H,15H2,1H3,(H,27,28,29)
InChIKeyCRHRJBUOHZGZLT-UHFFFAOYSA-N
MW443.89 g/mol
LogP5.60
Rot. Bonds7

About 4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile

4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile (PubChem CID 67575057) has the molecular formula C24H18ClN5O2 and a molecular weight of 443.89 g/mol. Its IUPAC name is 4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile
PubChem CID67575057
Molecular FormulaC24H18ClN5O2
Molecular Weight443.89 g/mol
Exact Mass443.11
IUPAC Name4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile
SMILESCC(=O)Cn1ccc(Nc2cc(Cl)c(C#N)c(-c3ccc(Oc4ccccc4)cc3)n2)n1
InChIInChI=1S/C24H18ClN5O2/c1-16(31)15-30-12-11-22(29-30)27-23-13-21(25)20(14-26)24(28-23)17-7-9-19(10-8-17)32-18-5-3-2-4-6-18/h2-13H,15H2,1H3,(H,27,28,29)
InChIKeyCRHRJBUOHZGZLT-UHFFFAOYSA-N
XLogP5.60
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.89
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile (CID 67575057) is 4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile is CC(=O)Cn1ccc(Nc2cc(Cl)c(C#N)c(-c3ccc(Oc4ccccc4)cc3)n2)n1.
What is the InChIKey of 4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is CRHRJBUOHZGZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O2/c1-16(31)15-30-12-11-22(29-30)27-23-13-21(25)20(14-26)24(28-23)17-7-9-19(10-8-17)32-18-5-3-2-4-6-18/h2-13H,15H2,1H3,(H,27,28,29).
What are the key properties of 4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile?
4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 443.89 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67575057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).