3-(4-chlorophenyl)-6-ethyl-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C16H16ClN3O — CID 675291

IUPAC3-(4-chlorophenyl)-6-ethyl-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(C)nc2c(-c3ccc(Cl)cc3)c(C)[nH]n2c1=O
InChIInChI=1S/C16H16ClN3O/c1-4-13-9(2)18-15-14(10(3)19-20(15)16(13)21)11-5-7-12(17)8-6-11/h5-8,19H,4H2,1-3H3
InChIKeyWYSSVOALZWOZOU-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.52
Rot. Bonds2

About 3-(4-chlorophenyl)-6-ethyl-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(4-chlorophenyl)-6-ethyl-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 675291) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-ethyl-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-ethyl-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID675291
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name3-(4-chlorophenyl)-6-ethyl-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(C)nc2c(-c3ccc(Cl)cc3)c(C)[nH]n2c1=O
InChIInChI=1S/C16H16ClN3O/c1-4-13-9(2)18-15-14(10(3)19-20(15)16(13)21)11-5-7-12(17)8-6-11/h5-8,19H,4H2,1-3H3
InChIKeyWYSSVOALZWOZOU-UHFFFAOYSA-N
XLogP3.52
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-ethyl-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-6-ethyl-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 675291) is 3-(4-chlorophenyl)-6-ethyl-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6-ethyl-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-6-ethyl-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCc1c(C)nc2c(-c3ccc(Cl)cc3)c(C)[nH]n2c1=O.
What is the InChIKey of 3-(4-chlorophenyl)-6-ethyl-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WYSSVOALZWOZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-4-13-9(2)18-15-14(10(3)19-20(15)16(13)21)11-5-7-12(17)8-6-11/h5-8,19H,4H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-6-ethyl-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-chlorophenyl)-6-ethyl-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 301.78 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-ethyl-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 675291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).