5-(1-adamantyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C18H25F2N3 — CID 4773243

IUPAC5-(1-adamantyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCc1cc2n(n1)C(C(F)F)CC(C13CC4CC(CC(C4)C1)C3)N2
InChIInChI=1S/C18H25F2N3/c1-10-2-16-21-15(6-14(17(19)20)23(16)22-10)18-7-11-3-12(8-18)5-13(4-11)9-18/h2,11-15,17,21H,3-9H2,1H3
InChIKeyYXLPOIUTTBUQBU-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.40
Rot. Bonds2

About 5-(1-adamantyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

5-(1-adamantyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 4773243) has the molecular formula C18H25F2N3 and a molecular weight of 321.41 g/mol. Its IUPAC name is 5-(1-adamantyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(1-adamantyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID4773243
Molecular FormulaC18H25F2N3
Molecular Weight321.41 g/mol
Exact Mass321.20
IUPAC Name5-(1-adamantyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCc1cc2n(n1)C(C(F)F)CC(C13CC4CC(CC(C4)C1)C3)N2
InChIInChI=1S/C18H25F2N3/c1-10-2-16-21-15(6-14(17(19)20)23(16)22-10)18-7-11-3-12(8-18)5-13(4-11)9-18/h2,11-15,17,21H,3-9H2,1H3
InChIKeyYXLPOIUTTBUQBU-UHFFFAOYSA-N
XLogP4.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(1-adamantyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 4773243) is 5-(1-adamantyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(1-adamantyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(1-adamantyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is Cc1cc2n(n1)C(C(F)F)CC(C13CC4CC(CC(C4)C1)C3)N2.
What is the InChIKey of 5-(1-adamantyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is YXLPOIUTTBUQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3/c1-10-2-16-21-15(6-14(17(19)20)23(16)22-10)18-7-11-3-12(8-18)5-13(4-11)9-18/h2,11-15,17,21H,3-9H2,1H3.
What are the key properties of 5-(1-adamantyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
5-(1-adamantyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 321.41 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4773243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).