4-methyl-2-[(1R)-1-[4-(5-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]propyl]pyridine

C18H22N6 — CID 97129168

IUPAC4-methyl-2-[(1R)-1-[4-(5-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]propyl]pyridine
SMILESC=CCn1ncc(-c2cn([C@H](CC)c3cc(C)ccn3)nn2)c1C
InChIInChI=1S/C18H22N6/c1-5-9-23-14(4)15(11-20-23)17-12-24(22-21-17)18(6-2)16-10-13(3)7-8-19-16/h5,7-8,10-12,18H,1,6,9H2,2-4H3/t18-/m1/s1
InChIKeyCJSJCNSGYASPJJ-GOSISDBHSA-N
MW322.42 g/mol
LogP3.34
Rot. Bonds6

About 4-methyl-2-[(1R)-1-[4-(5-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]propyl]pyridine

4-methyl-2-[(1R)-1-[4-(5-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]propyl]pyridine (PubChem CID 97129168) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-methyl-2-[(1R)-1-[4-(5-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]propyl]pyridine.

Molecular Properties

Compound Name4-methyl-2-[(1R)-1-[4-(5-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]propyl]pyridine
PubChem CID97129168
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name4-methyl-2-[(1R)-1-[4-(5-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]propyl]pyridine
SMILESC=CCn1ncc(-c2cn([C@H](CC)c3cc(C)ccn3)nn2)c1C
InChIInChI=1S/C18H22N6/c1-5-9-23-14(4)15(11-20-23)17-12-24(22-21-17)18(6-2)16-10-13(3)7-8-19-16/h5,7-8,10-12,18H,1,6,9H2,2-4H3/t18-/m1/s1
InChIKeyCJSJCNSGYASPJJ-GOSISDBHSA-N
XLogP3.34
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1R)-1-[4-(5-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]propyl]pyridine?
The IUPAC name of 4-methyl-2-[(1R)-1-[4-(5-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]propyl]pyridine (CID 97129168) is 4-methyl-2-[(1R)-1-[4-(5-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]propyl]pyridine.
What is the SMILES notation for 4-methyl-2-[(1R)-1-[4-(5-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]propyl]pyridine?
The canonical SMILES for 4-methyl-2-[(1R)-1-[4-(5-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]propyl]pyridine is C=CCn1ncc(-c2cn([C@H](CC)c3cc(C)ccn3)nn2)c1C.
What is the InChIKey of 4-methyl-2-[(1R)-1-[4-(5-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]propyl]pyridine?
The InChIKey is CJSJCNSGYASPJJ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22N6/c1-5-9-23-14(4)15(11-20-23)17-12-24(22-21-17)18(6-2)16-10-13(3)7-8-19-16/h5,7-8,10-12,18H,1,6,9H2,2-4H3/t18-/m1/s1.
What are the key properties of 4-methyl-2-[(1R)-1-[4-(5-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]propyl]pyridine?
4-methyl-2-[(1R)-1-[4-(5-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]propyl]pyridine has a molecular weight of 322.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1R)-1-[4-(5-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]propyl]pyridine is sourced from PubChem (CID 97129168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).