3-ethyl-2-methyl-5-[(2-oxochromen-7-yl)oxymethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C19H17N3O4 — CID 172655705

IUPAC3-ethyl-2-methyl-5-[(2-oxochromen-7-yl)oxymethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(C)[nH]n2c(=O)cc(COc3ccc4ccc(=O)oc4c3)nc12
InChIInChI=1S/C19H17N3O4/c1-3-15-11(2)21-22-17(23)8-13(20-19(15)22)10-25-14-6-4-12-5-7-18(24)26-16(12)9-14/h4-9,21H,3,10H2,1-2H3
InChIKeyVNFQFLQKWUNUHH-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.58
Rot. Bonds4

About 3-ethyl-2-methyl-5-[(2-oxochromen-7-yl)oxymethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-ethyl-2-methyl-5-[(2-oxochromen-7-yl)oxymethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 172655705) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-ethyl-2-methyl-5-[(2-oxochromen-7-yl)oxymethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-ethyl-2-methyl-5-[(2-oxochromen-7-yl)oxymethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID172655705
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name3-ethyl-2-methyl-5-[(2-oxochromen-7-yl)oxymethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(C)[nH]n2c(=O)cc(COc3ccc4ccc(=O)oc4c3)nc12
InChIInChI=1S/C19H17N3O4/c1-3-15-11(2)21-22-17(23)8-13(20-19(15)22)10-25-14-6-4-12-5-7-18(24)26-16(12)9-14/h4-9,21H,3,10H2,1-2H3
InChIKeyVNFQFLQKWUNUHH-UHFFFAOYSA-N
XLogP2.58
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-5-[(2-oxochromen-7-yl)oxymethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-ethyl-2-methyl-5-[(2-oxochromen-7-yl)oxymethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 172655705) is 3-ethyl-2-methyl-5-[(2-oxochromen-7-yl)oxymethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-ethyl-2-methyl-5-[(2-oxochromen-7-yl)oxymethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-ethyl-2-methyl-5-[(2-oxochromen-7-yl)oxymethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCc1c(C)[nH]n2c(=O)cc(COc3ccc4ccc(=O)oc4c3)nc12.
What is the InChIKey of 3-ethyl-2-methyl-5-[(2-oxochromen-7-yl)oxymethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VNFQFLQKWUNUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-3-15-11(2)21-22-17(23)8-13(20-19(15)22)10-25-14-6-4-12-5-7-18(24)26-16(12)9-14/h4-9,21H,3,10H2,1-2H3.
What are the key properties of 3-ethyl-2-methyl-5-[(2-oxochromen-7-yl)oxymethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-ethyl-2-methyl-5-[(2-oxochromen-7-yl)oxymethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 351.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-5-[(2-oxochromen-7-yl)oxymethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 172655705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).