2-(4-bromophenyl)-5-(methoxymethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

C14H16BrN3O2 — CID 78203919

IUPAC2-(4-bromophenyl)-5-(methoxymethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOCC1=CC(=O)N2NC(c3ccc(Br)cc3)CC2N1
InChIInChI=1S/C14H16BrN3O2/c1-20-8-11-6-14(19)18-13(16-11)7-12(17-18)9-2-4-10(15)5-3-9/h2-6,12-13,16-17H,7-8H2,1H3
InChIKeyFTVQAMMUIRSBQZ-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.69
Rot. Bonds3

About 2-(4-bromophenyl)-5-(methoxymethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-(4-bromophenyl)-5-(methoxymethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 78203919) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-(methoxymethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-(methoxymethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID78203919
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name2-(4-bromophenyl)-5-(methoxymethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOCC1=CC(=O)N2NC(c3ccc(Br)cc3)CC2N1
InChIInChI=1S/C14H16BrN3O2/c1-20-8-11-6-14(19)18-13(16-11)7-12(17-18)9-2-4-10(15)5-3-9/h2-6,12-13,16-17H,7-8H2,1H3
InChIKeyFTVQAMMUIRSBQZ-UHFFFAOYSA-N
XLogP1.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-(methoxymethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(4-bromophenyl)-5-(methoxymethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 78203919) is 2-(4-bromophenyl)-5-(methoxymethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(4-bromophenyl)-5-(methoxymethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(4-bromophenyl)-5-(methoxymethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is COCC1=CC(=O)N2NC(c3ccc(Br)cc3)CC2N1.
What is the InChIKey of 2-(4-bromophenyl)-5-(methoxymethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FTVQAMMUIRSBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-20-8-11-6-14(19)18-13(16-11)7-12(17-18)9-2-4-10(15)5-3-9/h2-6,12-13,16-17H,7-8H2,1H3.
What are the key properties of 2-(4-bromophenyl)-5-(methoxymethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-(4-bromophenyl)-5-(methoxymethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 338.21 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-(methoxymethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 78203919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).