2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidin-1-ylethanone

C23H27FN4O — CID 134133845

IUPAC2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(C)n2nc(-c3ccc(CCCF)cc3)c(CC(=O)N3CCCC3)c2n1
InChIInChI=1S/C23H27FN4O/c1-16-14-17(2)28-23(25-16)20(15-21(29)27-12-3-4-13-27)22(26-28)19-9-7-18(8-10-19)6-5-11-24/h7-10,14H,3-6,11-13,15H2,1-2H3
InChIKeyNLGLBNZGKANOSV-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.08
Rot. Bonds6

About 2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidin-1-ylethanone

2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 134133845) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidin-1-ylethanone
PubChem CID134133845
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(C)n2nc(-c3ccc(CCCF)cc3)c(CC(=O)N3CCCC3)c2n1
InChIInChI=1S/C23H27FN4O/c1-16-14-17(2)28-23(25-16)20(15-21(29)27-12-3-4-13-27)22(26-28)19-9-7-18(8-10-19)6-5-11-24/h7-10,14H,3-6,11-13,15H2,1-2H3
InChIKeyNLGLBNZGKANOSV-UHFFFAOYSA-N
XLogP4.08
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidin-1-ylethanone (CID 134133845) is 2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidin-1-ylethanone is Cc1cc(C)n2nc(-c3ccc(CCCF)cc3)c(CC(=O)N3CCCC3)c2n1.
What is the InChIKey of 2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is NLGLBNZGKANOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-16-14-17(2)28-23(25-16)20(15-21(29)27-12-3-4-13-27)22(26-28)19-9-7-18(8-10-19)6-5-11-24/h7-10,14H,3-6,11-13,15H2,1-2H3.
What are the key properties of 2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidin-1-ylethanone?
2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 394.49 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 134133845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).