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

C25H21ClN6O — CID 135355279

IUPAC2-chloro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2ccc(N3CCCC3)nc2)cc1=O
InChIInChI=1S/C25H21ClN6O/c1-30-16-21(18-14-29-32(15-18)23-6-4-5-22(26)20(23)12-27)19(11-25(30)33)17-7-8-24(28-13-17)31-9-2-3-10-31/h4-8,11,13-16H,2-3,9-10H2,1H3
InChIKeyZGHKHTOSUSWAGO-UHFFFAOYSA-N
MW456.94 g/mol
LogP4.43
Rot. Bonds4

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

2-chloro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355279) has the molecular formula C25H21ClN6O and a molecular weight of 456.94 g/mol. Its IUPAC name is 2-chloro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355279
Molecular FormulaC25H21ClN6O
Molecular Weight456.94 g/mol
Exact Mass456.15
IUPAC Name2-chloro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2ccc(N3CCCC3)nc2)cc1=O
InChIInChI=1S/C25H21ClN6O/c1-30-16-21(18-14-29-32(15-18)23-6-4-5-22(26)20(23)12-27)19(11-25(30)33)17-7-8-24(28-13-17)31-9-2-3-10-31/h4-8,11,13-16H,2-3,9-10H2,1H3
InChIKeyZGHKHTOSUSWAGO-UHFFFAOYSA-N
XLogP4.43
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.94
LogP ≤ 54.43
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-chloro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355279) is 2-chloro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2ccc(N3CCCC3)nc2)cc1=O.
What is the InChIKey of 2-chloro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is ZGHKHTOSUSWAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O/c1-30-16-21(18-14-29-32(15-18)23-6-4-5-22(26)20(23)12-27)19(11-25(30)33)17-7-8-24(28-13-17)31-9-2-3-10-31/h4-8,11,13-16H,2-3,9-10H2,1H3.
What are the key properties of 2-chloro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-chloro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 456.94 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).