2-[4-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

C22H23N5O3 — CID 135355121

IUPAC2-[4-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3ccccc3C#N)c2)c(OCCN2CCOCC2)cc1=O
InChIInChI=1S/C22H23N5O3/c1-25-16-19(18-14-24-27(15-18)20-5-3-2-4-17(20)13-23)21(12-22(25)28)30-11-8-26-6-9-29-10-7-26/h2-5,12,14-16H,6-11H2,1H3
InChIKeySFAVADGSPLSOAY-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.82
Rot. Bonds6

About 2-[4-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-[4-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355121) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[4-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355121
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[4-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3ccccc3C#N)c2)c(OCCN2CCOCC2)cc1=O
InChIInChI=1S/C22H23N5O3/c1-25-16-19(18-14-24-27(15-18)20-5-3-2-4-17(20)13-23)21(12-22(25)28)30-11-8-26-6-9-29-10-7-26/h2-5,12,14-16H,6-11H2,1H3
InChIKeySFAVADGSPLSOAY-UHFFFAOYSA-N
XLogP1.82
TPSA85.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[4-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355121) is 2-[4-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cn1cc(-c2cnn(-c3ccccc3C#N)c2)c(OCCN2CCOCC2)cc1=O.
What is the InChIKey of 2-[4-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is SFAVADGSPLSOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-25-16-19(18-14-24-27(15-18)20-5-3-2-4-17(20)13-23)21(12-22(25)28)30-11-8-26-6-9-29-10-7-26/h2-5,12,14-16H,6-11H2,1H3.
What are the key properties of 2-[4-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-[4-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 405.46 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).