2,5-dimethyl-3-(phenoxymethyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H21N3O2 — CID 82273409

IUPAC2,5-dimethyl-3-(phenoxymethyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(COc3ccccc3)c(C)[nH]n2c(=O)c1C(C)C
InChIInChI=1S/C18H21N3O2/c1-11(2)16-13(4)19-17-15(12(3)20-21(17)18(16)22)10-23-14-8-6-5-7-9-14/h5-9,11,20H,10H2,1-4H3
InChIKeyNULAFQUDMURDNV-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.34
Rot. Bonds4

About 2,5-dimethyl-3-(phenoxymethyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

2,5-dimethyl-3-(phenoxymethyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 82273409) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2,5-dimethyl-3-(phenoxymethyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2,5-dimethyl-3-(phenoxymethyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID82273409
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name2,5-dimethyl-3-(phenoxymethyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(COc3ccccc3)c(C)[nH]n2c(=O)c1C(C)C
InChIInChI=1S/C18H21N3O2/c1-11(2)16-13(4)19-17-15(12(3)20-21(17)18(16)22)10-23-14-8-6-5-7-9-14/h5-9,11,20H,10H2,1-4H3
InChIKeyNULAFQUDMURDNV-UHFFFAOYSA-N
XLogP3.34
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-(phenoxymethyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2,5-dimethyl-3-(phenoxymethyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 82273409) is 2,5-dimethyl-3-(phenoxymethyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2,5-dimethyl-3-(phenoxymethyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2,5-dimethyl-3-(phenoxymethyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(COc3ccccc3)c(C)[nH]n2c(=O)c1C(C)C.
What is the InChIKey of 2,5-dimethyl-3-(phenoxymethyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NULAFQUDMURDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-11(2)16-13(4)19-17-15(12(3)20-21(17)18(16)22)10-23-14-8-6-5-7-9-14/h5-9,11,20H,10H2,1-4H3.
What are the key properties of 2,5-dimethyl-3-(phenoxymethyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2,5-dimethyl-3-(phenoxymethyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 311.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-(phenoxymethyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 82273409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).