2-(6-chloro-2-pyridinyl)-2-(4-methylpyrazol-1-yl)propanenitrile

C12H11ClN4 — CID 178134694

IUPAC2-(6-chloro-2-pyridinyl)-2-(4-methylpyrazol-1-yl)propanenitrile
SMILESCc1cnn(C(C)(C#N)c2cccc(Cl)n2)c1
InChIInChI=1S/C12H11ClN4/c1-9-6-15-17(7-9)12(2,8-14)10-4-3-5-11(13)16-10/h3-7H,1-2H3
InChIKeyQORZOSVJJJABIV-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.53
Rot. Bonds2

About 2-(6-chloro-2-pyridinyl)-2-(4-methylpyrazol-1-yl)propanenitrile

2-(6-chloro-2-pyridinyl)-2-(4-methylpyrazol-1-yl)propanenitrile (PubChem CID 178134694) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 2-(6-chloro-2-pyridinyl)-2-(4-methylpyrazol-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(6-chloro-2-pyridinyl)-2-(4-methylpyrazol-1-yl)propanenitrile
PubChem CID178134694
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name2-(6-chloro-2-pyridinyl)-2-(4-methylpyrazol-1-yl)propanenitrile
SMILESCc1cnn(C(C)(C#N)c2cccc(Cl)n2)c1
InChIInChI=1S/C12H11ClN4/c1-9-6-15-17(7-9)12(2,8-14)10-4-3-5-11(13)16-10/h3-7H,1-2H3
InChIKeyQORZOSVJJJABIV-UHFFFAOYSA-N
XLogP2.53
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-pyridinyl)-2-(4-methylpyrazol-1-yl)propanenitrile?
The IUPAC name of 2-(6-chloro-2-pyridinyl)-2-(4-methylpyrazol-1-yl)propanenitrile (CID 178134694) is 2-(6-chloro-2-pyridinyl)-2-(4-methylpyrazol-1-yl)propanenitrile.
What is the SMILES notation for 2-(6-chloro-2-pyridinyl)-2-(4-methylpyrazol-1-yl)propanenitrile?
The canonical SMILES for 2-(6-chloro-2-pyridinyl)-2-(4-methylpyrazol-1-yl)propanenitrile is Cc1cnn(C(C)(C#N)c2cccc(Cl)n2)c1.
What is the InChIKey of 2-(6-chloro-2-pyridinyl)-2-(4-methylpyrazol-1-yl)propanenitrile?
The InChIKey is QORZOSVJJJABIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4/c1-9-6-15-17(7-9)12(2,8-14)10-4-3-5-11(13)16-10/h3-7H,1-2H3.
What are the key properties of 2-(6-chloro-2-pyridinyl)-2-(4-methylpyrazol-1-yl)propanenitrile?
2-(6-chloro-2-pyridinyl)-2-(4-methylpyrazol-1-yl)propanenitrile has a molecular weight of 246.70 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-pyridinyl)-2-(4-methylpyrazol-1-yl)propanenitrile is sourced from PubChem (CID 178134694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).