(5S)-N-(1-adamantyl)-5,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H30N4O — CID 149055829

IUPAC(5S)-N-(1-adamantyl)-5,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H]1CC(C)(C)n2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2N1
InChIInChI=1S/C20H30N4O/c1-12-7-19(2,3)24-17(22-12)16(11-21-24)18(25)23-20-8-13-4-14(9-20)6-15(5-13)10-20/h11-15,22H,4-10H2,1-3H3,(H,23,25)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyQKSJWSXOFHSXTB-PGBBXINNSA-N
MW342.49 g/mol
LogP3.52
Rot. Bonds2

About (5S)-N-(1-adamantyl)-5,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

(5S)-N-(1-adamantyl)-5,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 149055829) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is (5S)-N-(1-adamantyl)-5,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-(1-adamantyl)-5,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID149055829
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name(5S)-N-(1-adamantyl)-5,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H]1CC(C)(C)n2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2N1
InChIInChI=1S/C20H30N4O/c1-12-7-19(2,3)24-17(22-12)16(11-21-24)18(25)23-20-8-13-4-14(9-20)6-15(5-13)10-20/h11-15,22H,4-10H2,1-3H3,(H,23,25)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyQKSJWSXOFHSXTB-PGBBXINNSA-N
XLogP3.52
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-(1-adamantyl)-5,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5S)-N-(1-adamantyl)-5,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 149055829) is (5S)-N-(1-adamantyl)-5,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S)-N-(1-adamantyl)-5,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S)-N-(1-adamantyl)-5,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H]1CC(C)(C)n2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2N1.
What is the InChIKey of (5S)-N-(1-adamantyl)-5,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QKSJWSXOFHSXTB-PGBBXINNSA-N. The full InChI is InChI=1S/C20H30N4O/c1-12-7-19(2,3)24-17(22-12)16(11-21-24)18(25)23-20-8-13-4-14(9-20)6-15(5-13)10-20/h11-15,22H,4-10H2,1-3H3,(H,23,25)/t12-,13?,14?,15?,20?/m0/s1.
What are the key properties of (5S)-N-(1-adamantyl)-5,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S)-N-(1-adamantyl)-5,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 342.49 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(1-adamantyl)-5,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 149055829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).