[5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]methyl acetate

C13H15N3O2 — CID 121366276

IUPAC[5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]methyl acetate
SMILESCC(=O)OCc1ccc(Cn2cc(C)cn2)cn1
InChIInChI=1S/C13H15N3O2/c1-10-5-15-16(7-10)8-12-3-4-13(14-6-12)9-18-11(2)17/h3-7H,8-9H2,1-2H3
InChIKeyVVAGTOFTELPTBQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.70
Rot. Bonds4

About [5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]methyl acetate

[5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]methyl acetate (PubChem CID 121366276) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is [5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]methyl acetate
PubChem CID121366276
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name[5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]methyl acetate
SMILESCC(=O)OCc1ccc(Cn2cc(C)cn2)cn1
InChIInChI=1S/C13H15N3O2/c1-10-5-15-16(7-10)8-12-3-4-13(14-6-12)9-18-11(2)17/h3-7H,8-9H2,1-2H3
InChIKeyVVAGTOFTELPTBQ-UHFFFAOYSA-N
XLogP1.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]methyl acetate?
The IUPAC name of [5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]methyl acetate (CID 121366276) is [5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]methyl acetate.
What is the SMILES notation for [5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]methyl acetate?
The canonical SMILES for [5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]methyl acetate is CC(=O)OCc1ccc(Cn2cc(C)cn2)cn1.
What is the InChIKey of [5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]methyl acetate?
The InChIKey is VVAGTOFTELPTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-10-5-15-16(7-10)8-12-3-4-13(14-6-12)9-18-11(2)17/h3-7H,8-9H2,1-2H3.
What are the key properties of [5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]methyl acetate?
[5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]methyl acetate has a molecular weight of 245.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]methyl acetate is sourced from PubChem (CID 121366276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).