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

C13H14ClN3O — CID 156600979

IUPAC2-(4-chlorophenyl)-5-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=CC(=O)N2NC(c3ccc(Cl)cc3)CC2N1
InChIInChI=1S/C13H14ClN3O/c1-8-6-13(18)17-12(15-8)7-11(16-17)9-2-4-10(14)5-3-9/h2-6,11-12,15-16H,7H2,1H3
InChIKeyDBVFBRRWFGHAMS-UHFFFAOYSA-N
MW263.73 g/mol
LogP1.95
Rot. Bonds1

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

2-(4-chlorophenyl)-5-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 156600979) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID156600979
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name2-(4-chlorophenyl)-5-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=CC(=O)N2NC(c3ccc(Cl)cc3)CC2N1
InChIInChI=1S/C13H14ClN3O/c1-8-6-13(18)17-12(15-8)7-11(16-17)9-2-4-10(14)5-3-9/h2-6,11-12,15-16H,7H2,1H3
InChIKeyDBVFBRRWFGHAMS-UHFFFAOYSA-N
XLogP1.95
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 156600979) is 2-(4-chlorophenyl)-5-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC1=CC(=O)N2NC(c3ccc(Cl)cc3)CC2N1.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DBVFBRRWFGHAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-8-6-13(18)17-12(15-8)7-11(16-17)9-2-4-10(14)5-3-9/h2-6,11-12,15-16H,7H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-(4-chlorophenyl)-5-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 263.73 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 156600979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).