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

C17H23F2N3 — CID 4773209

IUPAC5-(1-adamantyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESFC(F)C1CC(C23CC4CC(CC(C4)C2)C3)Nc2ccnn21
InChIInChI=1S/C17H23F2N3/c18-16(19)13-6-14(21-15-1-2-20-22(13)15)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,10-14,16,21H,3-9H2
InChIKeyPCGOCMMQQWNASN-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.09
Rot. Bonds2

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

5-(1-adamantyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 4773209) has the molecular formula C17H23F2N3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 5-(1-adamantyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(1-adamantyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID4773209
Molecular FormulaC17H23F2N3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name5-(1-adamantyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESFC(F)C1CC(C23CC4CC(CC(C4)C2)C3)Nc2ccnn21
InChIInChI=1S/C17H23F2N3/c18-16(19)13-6-14(21-15-1-2-20-22(13)15)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,10-14,16,21H,3-9H2
InChIKeyPCGOCMMQQWNASN-UHFFFAOYSA-N
XLogP4.09
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.09
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)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(1-adamantyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 4773209) is 5-(1-adamantyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(1-adamantyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(1-adamantyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is FC(F)C1CC(C23CC4CC(CC(C4)C2)C3)Nc2ccnn21.
What is the InChIKey of 5-(1-adamantyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is PCGOCMMQQWNASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3/c18-16(19)13-6-14(21-15-1-2-20-22(13)15)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,10-14,16,21H,3-9H2.
What are the key properties of 5-(1-adamantyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
5-(1-adamantyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 307.39 g/mol, XLogP of 4.09, 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)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4773209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).