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

C24H21N5O2 — CID 135355127

IUPAC2-[4-[1-methyl-6-oxo-4-(6-propan-2-yloxy-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCC(C)Oc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn1
InChIInChI=1S/C24H21N5O2/c1-16(2)31-23-9-8-18(12-26-23)20-10-24(30)28(3)15-21(20)19-13-27-29(14-19)22-7-5-4-6-17(22)11-25/h4-10,12-16H,1-3H3
InChIKeyKWEICWHADHSCNZ-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.96
Rot. Bonds5

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

2-[4-[1-methyl-6-oxo-4-(6-propan-2-yloxy-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355127) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 2-[4-[1-methyl-6-oxo-4-(6-propan-2-yloxy-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[1-methyl-6-oxo-4-(6-propan-2-yloxy-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355127
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name2-[4-[1-methyl-6-oxo-4-(6-propan-2-yloxy-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCC(C)Oc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn1
InChIInChI=1S/C24H21N5O2/c1-16(2)31-23-9-8-18(12-26-23)20-10-24(30)28(3)15-21(20)19-13-27-29(14-19)22-7-5-4-6-17(22)11-25/h4-10,12-16H,1-3H3
InChIKeyKWEICWHADHSCNZ-UHFFFAOYSA-N
XLogP3.96
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 2-[4-[1-methyl-6-oxo-4-(6-propan-2-yloxy-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile with MolForge

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Related Compounds

1-Methyl-5-(1-Methyl-3-{[4-(Quinolin-2-Yl)phenoxy]methyl}-1h-Pyrazol-4-Yl)pyridin-2(1h)-One
CID 66555959
N-methyl-1-[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine
CID 16189799
N-methyl-1-[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]-N-[(3-methylpyridin-4-yl)methyl]methanamine
CID 16192340
N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-(4-pyridinylmethyl)ethanamine
CID 16192364
US10617680, Example 359
CID 135355059
US10617680, Example 358
CID 135355179
US10617680, Example 274
CID 135355313
US10617680, Example 353
CID 135355338
US10617680, Example 361
CID 135355356
US10617680, Example 362
CID 135355366
US10617680, Example 387
CID 135355379
US10617680, Example 278
CID 135355402

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-methyl-6-oxo-4-(6-propan-2-yloxy-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[4-[1-methyl-6-oxo-4-(6-propan-2-yloxy-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355127) is 2-[4-[1-methyl-6-oxo-4-(6-propan-2-yloxy-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[1-methyl-6-oxo-4-(6-propan-2-yloxy-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[1-methyl-6-oxo-4-(6-propan-2-yloxy-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile is CC(C)Oc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn1.
What is the InChIKey of 2-[4-[1-methyl-6-oxo-4-(6-propan-2-yloxy-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is KWEICWHADHSCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-16(2)31-23-9-8-18(12-26-23)20-10-24(30)28(3)15-21(20)19-13-27-29(14-19)22-7-5-4-6-17(22)11-25/h4-10,12-16H,1-3H3.
What are the key properties of 2-[4-[1-methyl-6-oxo-4-(6-propan-2-yloxy-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-[4-[1-methyl-6-oxo-4-(6-propan-2-yloxy-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 411.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-methyl-6-oxo-4-(6-propan-2-yloxy-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).