6-[1-chloro-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-2-yl]pyridine-2-carbonitrile

C15H17ClN4O — CID 177308806

IUPAC6-[1-chloro-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-2-yl]pyridine-2-carbonitrile
SMILESCOc1c(C(C)(CCl)c2cccc(C#N)n2)c(C)nn1C
InChIInChI=1S/C15H17ClN4O/c1-10-13(14(21-4)20(3)19-10)15(2,9-16)12-7-5-6-11(8-17)18-12/h5-7H,9H2,1-4H3
InChIKeyYDXLQFUPDWMQSD-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.55
Rot. Bonds4

About 6-[1-chloro-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-2-yl]pyridine-2-carbonitrile

6-[1-chloro-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-2-yl]pyridine-2-carbonitrile (PubChem CID 177308806) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 6-[1-chloro-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[1-chloro-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-2-yl]pyridine-2-carbonitrile
PubChem CID177308806
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name6-[1-chloro-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-2-yl]pyridine-2-carbonitrile
SMILESCOc1c(C(C)(CCl)c2cccc(C#N)n2)c(C)nn1C
InChIInChI=1S/C15H17ClN4O/c1-10-13(14(21-4)20(3)19-10)15(2,9-16)12-7-5-6-11(8-17)18-12/h5-7H,9H2,1-4H3
InChIKeyYDXLQFUPDWMQSD-UHFFFAOYSA-N
XLogP2.55
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-chloro-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[1-chloro-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-2-yl]pyridine-2-carbonitrile (CID 177308806) is 6-[1-chloro-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[1-chloro-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[1-chloro-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-2-yl]pyridine-2-carbonitrile is COc1c(C(C)(CCl)c2cccc(C#N)n2)c(C)nn1C.
What is the InChIKey of 6-[1-chloro-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-2-yl]pyridine-2-carbonitrile?
The InChIKey is YDXLQFUPDWMQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-10-13(14(21-4)20(3)19-10)15(2,9-16)12-7-5-6-11(8-17)18-12/h5-7H,9H2,1-4H3.
What are the key properties of 6-[1-chloro-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-2-yl]pyridine-2-carbonitrile?
6-[1-chloro-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-2-yl]pyridine-2-carbonitrile has a molecular weight of 304.78 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-chloro-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)propan-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 177308806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).