N-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide

C27H29FN4O — CID 134134890

IUPACN-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide
SMILESCc1cc(C)n2nc(-c3ccc(CCCF)cc3)c(CC(=O)N(C)Cc3ccccc3)c2n1
InChIInChI=1S/C27H29FN4O/c1-19-16-20(2)32-27(29-19)24(17-25(33)31(3)18-22-8-5-4-6-9-22)26(30-32)23-13-11-21(12-14-23)10-7-15-28/h4-6,8-9,11-14,16H,7,10,15,17-18H2,1-3H3
InChIKeyDJPYJVZYYZFZRY-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.12
Rot. Bonds8

About N-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide

N-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide (PubChem CID 134134890) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is N-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide
PubChem CID134134890
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC NameN-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide
SMILESCc1cc(C)n2nc(-c3ccc(CCCF)cc3)c(CC(=O)N(C)Cc3ccccc3)c2n1
InChIInChI=1S/C27H29FN4O/c1-19-16-20(2)32-27(29-19)24(17-25(33)31(3)18-22-8-5-4-6-9-22)26(30-32)23-13-11-21(12-14-23)10-7-15-28/h4-6,8-9,11-14,16H,7,10,15,17-18H2,1-3H3
InChIKeyDJPYJVZYYZFZRY-UHFFFAOYSA-N
XLogP5.12
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide (CID 134134890) is N-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide is Cc1cc(C)n2nc(-c3ccc(CCCF)cc3)c(CC(=O)N(C)Cc3ccccc3)c2n1.
What is the InChIKey of N-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide?
The InChIKey is DJPYJVZYYZFZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-19-16-20(2)32-27(29-19)24(17-25(33)31(3)18-22-8-5-4-6-9-22)26(30-32)23-13-11-21(12-14-23)10-7-15-28/h4-6,8-9,11-14,16H,7,10,15,17-18H2,1-3H3.
What are the key properties of N-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide?
N-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide has a molecular weight of 444.55 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 134134890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).