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

C14H11ClFN3O — CID 1447958

IUPAC6-chloro-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccc(F)cc3)c(C)[nH]n2c(=O)c1Cl
InChIInChI=1S/C14H11ClFN3O/c1-7-11(9-3-5-10(16)6-4-9)13-17-8(2)12(15)14(20)19(13)18-7/h3-6,18H,1-2H3
InChIKeyNNIFRNXWWUABKW-UHFFFAOYSA-N
MW291.71 g/mol
LogP3.10
Rot. Bonds1

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

6-chloro-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 1447958) has the molecular formula C14H11ClFN3O and a molecular weight of 291.71 g/mol. Its IUPAC name is 6-chloro-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID1447958
Molecular FormulaC14H11ClFN3O
Molecular Weight291.71 g/mol
Exact Mass291.06
IUPAC Name6-chloro-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccc(F)cc3)c(C)[nH]n2c(=O)c1Cl
InChIInChI=1S/C14H11ClFN3O/c1-7-11(9-3-5-10(16)6-4-9)13-17-8(2)12(15)14(20)19(13)18-7/h3-6,18H,1-2H3
InChIKeyNNIFRNXWWUABKW-UHFFFAOYSA-N
XLogP3.10
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-chloro-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 1447958) is 6-chloro-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-chloro-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(-c3ccc(F)cc3)c(C)[nH]n2c(=O)c1Cl.
What is the InChIKey of 6-chloro-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NNIFRNXWWUABKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O/c1-7-11(9-3-5-10(16)6-4-9)13-17-8(2)12(15)14(20)19(13)18-7/h3-6,18H,1-2H3.
What are the key properties of 6-chloro-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-chloro-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 291.71 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 1447958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).