N-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide

C25H25FN4O — CID 20863140

IUPACN-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCc1cccc(NC(=O)CCc2c(C)nc3cc(-c4cccc(F)c4)nn3c2C)c1C
InChIInChI=1S/C25H25FN4O/c1-15-7-5-10-22(16(15)2)28-25(31)12-11-21-17(3)27-24-14-23(29-30(24)18(21)4)19-8-6-9-20(26)13-19/h5-10,13-14H,11-12H2,1-4H3,(H,28,31)
InChIKeyPKHOFKVQHSDPQS-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.34
Rot. Bonds5

About N-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide

N-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide (PubChem CID 20863140) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
PubChem CID20863140
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC NameN-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCc1cccc(NC(=O)CCc2c(C)nc3cc(-c4cccc(F)c4)nn3c2C)c1C
InChIInChI=1S/C25H25FN4O/c1-15-7-5-10-22(16(15)2)28-25(31)12-11-21-17(3)27-24-14-23(29-30(24)18(21)4)19-8-6-9-20(26)13-19/h5-10,13-14H,11-12H2,1-4H3,(H,28,31)
InChIKeyPKHOFKVQHSDPQS-UHFFFAOYSA-N
XLogP5.34
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide?
The IUPAC name of N-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide (CID 20863140) is N-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide is Cc1cccc(NC(=O)CCc2c(C)nc3cc(-c4cccc(F)c4)nn3c2C)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide?
The InChIKey is PKHOFKVQHSDPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-15-7-5-10-22(16(15)2)28-25(31)12-11-21-17(3)27-24-14-23(29-30(24)18(21)4)19-8-6-9-20(26)13-19/h5-10,13-14H,11-12H2,1-4H3,(H,28,31).
What are the key properties of N-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide?
N-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide has a molecular weight of 416.50 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 20863140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).