6-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C15H13ClFN3O — CID 56948491

IUPAC6-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1nc2cc[nH]n2c(=O)c1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFN3O/c1-2-13-10(7-9-3-4-12(17)11(16)8-9)15(21)20-14(19-13)5-6-18-20/h3-6,8,18H,2,7H2,1H3
InChIKeyAWOCVJHHKUMXCG-UHFFFAOYSA-N
MW305.74 g/mol
LogP2.97
Rot. Bonds3

About 6-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 56948491) has the molecular formula C15H13ClFN3O and a molecular weight of 305.74 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID56948491
Molecular FormulaC15H13ClFN3O
Molecular Weight305.74 g/mol
Exact Mass305.07
IUPAC Name6-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1nc2cc[nH]n2c(=O)c1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFN3O/c1-2-13-10(7-9-3-4-12(17)11(16)8-9)15(21)20-14(19-13)5-6-18-20/h3-6,8,18H,2,7H2,1H3
InChIKeyAWOCVJHHKUMXCG-UHFFFAOYSA-N
XLogP2.97
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 56948491) is 6-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCc1nc2cc[nH]n2c(=O)c1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 6-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is AWOCVJHHKUMXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O/c1-2-13-10(7-9-3-4-12(17)11(16)8-9)15(21)20-14(19-13)5-6-18-20/h3-6,8,18H,2,7H2,1H3.
What are the key properties of 6-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 305.74 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 56948491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).