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

C23H18ClN5O2 — CID 135355058

IUPAC2-chloro-6-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCCOc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C23H18ClN5O2/c1-3-31-22-8-7-15(11-26-22)17-9-23(30)28(2)14-19(17)16-12-27-29(13-16)21-6-4-5-20(24)18(21)10-25/h4-9,11-14H,3H2,1-2H3
InChIKeyNATZYGXIDSQDEQ-UHFFFAOYSA-N
MW431.88 g/mol
LogP4.22
Rot. Bonds5

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

2-chloro-6-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355058) has the molecular formula C23H18ClN5O2 and a molecular weight of 431.88 g/mol. Its IUPAC name is 2-chloro-6-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355058
Molecular FormulaC23H18ClN5O2
Molecular Weight431.88 g/mol
Exact Mass431.11
IUPAC Name2-chloro-6-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCCOc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C23H18ClN5O2/c1-3-31-22-8-7-15(11-26-22)17-9-23(30)28(2)14-19(17)16-12-27-29(13-16)21-6-4-5-20(24)18(21)10-25/h4-9,11-14H,3H2,1-2H3
InChIKeyNATZYGXIDSQDEQ-UHFFFAOYSA-N
XLogP4.22
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.22
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-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355058) is 2-chloro-6-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is CCOc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1.
What is the InChIKey of 2-chloro-6-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is NATZYGXIDSQDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2/c1-3-31-22-8-7-15(11-26-22)17-9-23(30)28(2)14-19(17)16-12-27-29(13-16)21-6-4-5-20(24)18(21)10-25/h4-9,11-14H,3H2,1-2H3.
What are the key properties of 2-chloro-6-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-chloro-6-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 431.88 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[4-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).