3-(3-methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

C17H23N5O2 — CID 110115234

IUPAC3-(3-methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESCc1ccn(CCC(=O)N2CCOCC(Cc3ccncn3)C2)n1
InChIInChI=1S/C17H23N5O2/c1-14-3-6-22(20-14)7-4-17(23)21-8-9-24-12-15(11-21)10-16-2-5-18-13-19-16/h2-3,5-6,13,15H,4,7-12H2,1H3
InChIKeySYRNYOZUZIOJNR-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.09
Rot. Bonds5

About 3-(3-methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

3-(3-methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (PubChem CID 110115234) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-(3-methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
PubChem CID110115234
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name3-(3-methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESCc1ccn(CCC(=O)N2CCOCC(Cc3ccncn3)C2)n1
InChIInChI=1S/C17H23N5O2/c1-14-3-6-22(20-14)7-4-17(23)21-8-9-24-12-15(11-21)10-16-2-5-18-13-19-16/h2-3,5-6,13,15H,4,7-12H2,1H3
InChIKeySYRNYOZUZIOJNR-UHFFFAOYSA-N
XLogP1.09
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The IUPAC name of 3-(3-methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (CID 110115234) is 3-(3-methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-(3-methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The canonical SMILES for 3-(3-methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is Cc1ccn(CCC(=O)N2CCOCC(Cc3ccncn3)C2)n1.
What is the InChIKey of 3-(3-methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The InChIKey is SYRNYOZUZIOJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-14-3-6-22(20-14)7-4-17(23)21-8-9-24-12-15(11-21)10-16-2-5-18-13-19-16/h2-3,5-6,13,15H,4,7-12H2,1H3.
What are the key properties of 3-(3-methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
3-(3-methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one has a molecular weight of 329.40 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpyrazol-1-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is sourced from PubChem (CID 110115234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).