3-[2-(cyclobutylmethyl)pyrazol-3-yl]-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one

C17H17N5O — CID 136562437

IUPAC3-[2-(cyclobutylmethyl)pyrazol-3-yl]-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccnn1CC1CCC1)c1cnc2ncccn12
InChIInChI=1S/C17H17N5O/c23-16(15-11-19-17-18-8-2-10-21(15)17)6-5-14-7-9-20-22(14)12-13-3-1-4-13/h2,5-11,13H,1,3-4,12H2
InChIKeyRGTFBIMVHTUDGV-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.62
Rot. Bonds5

About 3-[2-(cyclobutylmethyl)pyrazol-3-yl]-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one

3-[2-(cyclobutylmethyl)pyrazol-3-yl]-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one (PubChem CID 136562437) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 3-[2-(cyclobutylmethyl)pyrazol-3-yl]-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[2-(cyclobutylmethyl)pyrazol-3-yl]-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one
PubChem CID136562437
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name3-[2-(cyclobutylmethyl)pyrazol-3-yl]-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccnn1CC1CCC1)c1cnc2ncccn12
InChIInChI=1S/C17H17N5O/c23-16(15-11-19-17-18-8-2-10-21(15)17)6-5-14-7-9-20-22(14)12-13-3-1-4-13/h2,5-11,13H,1,3-4,12H2
InChIKeyRGTFBIMVHTUDGV-UHFFFAOYSA-N
XLogP2.62
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclobutylmethyl)pyrazol-3-yl]-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one?
The IUPAC name of 3-[2-(cyclobutylmethyl)pyrazol-3-yl]-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one (CID 136562437) is 3-[2-(cyclobutylmethyl)pyrazol-3-yl]-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one.
What is the SMILES notation for 3-[2-(cyclobutylmethyl)pyrazol-3-yl]-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one?
The canonical SMILES for 3-[2-(cyclobutylmethyl)pyrazol-3-yl]-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one is O=C(C=Cc1ccnn1CC1CCC1)c1cnc2ncccn12.
What is the InChIKey of 3-[2-(cyclobutylmethyl)pyrazol-3-yl]-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one?
The InChIKey is RGTFBIMVHTUDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c23-16(15-11-19-17-18-8-2-10-21(15)17)6-5-14-7-9-20-22(14)12-13-3-1-4-13/h2,5-11,13H,1,3-4,12H2.
What are the key properties of 3-[2-(cyclobutylmethyl)pyrazol-3-yl]-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one?
3-[2-(cyclobutylmethyl)pyrazol-3-yl]-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one has a molecular weight of 307.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclobutylmethyl)pyrazol-3-yl]-1-imidazo[1,2-a]pyrimidin-3-ylprop-2-en-1-one is sourced from PubChem (CID 136562437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).