N-[5-methyl-2-(4-oxo-6-propyl-1,3-diazinan-2-yl)pyrazol-3-yl]adamantane-1-carboxamide

C22H33N5O2 — CID 78714584

IUPACN-[5-methyl-2-(4-oxo-6-propyl-1,3-diazinan-2-yl)pyrazol-3-yl]adamantane-1-carboxamide
SMILESCCCC1CC(=O)NC(n2nc(C)cc2NC(=O)C23CC4CC(CC(C4)C2)C3)N1
InChIInChI=1S/C22H33N5O2/c1-3-4-17-9-19(28)25-21(23-17)27-18(5-13(2)26-27)24-20(29)22-10-14-6-15(11-22)8-16(7-14)12-22/h5,14-17,21,23H,3-4,6-12H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyCQTOKOGMPWUKMG-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.08
Rot. Bonds5

About N-[5-methyl-2-(4-oxo-6-propyl-1,3-diazinan-2-yl)pyrazol-3-yl]adamantane-1-carboxamide

N-[5-methyl-2-(4-oxo-6-propyl-1,3-diazinan-2-yl)pyrazol-3-yl]adamantane-1-carboxamide (PubChem CID 78714584) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[5-methyl-2-(4-oxo-6-propyl-1,3-diazinan-2-yl)pyrazol-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-oxo-6-propyl-1,3-diazinan-2-yl)pyrazol-3-yl]adamantane-1-carboxamide
PubChem CID78714584
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC NameN-[5-methyl-2-(4-oxo-6-propyl-1,3-diazinan-2-yl)pyrazol-3-yl]adamantane-1-carboxamide
SMILESCCCC1CC(=O)NC(n2nc(C)cc2NC(=O)C23CC4CC(CC(C4)C2)C3)N1
InChIInChI=1S/C22H33N5O2/c1-3-4-17-9-19(28)25-21(23-17)27-18(5-13(2)26-27)24-20(29)22-10-14-6-15(11-22)8-16(7-14)12-22/h5,14-17,21,23H,3-4,6-12H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyCQTOKOGMPWUKMG-UHFFFAOYSA-N
XLogP3.08
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(4-oxo-6-propyl-1,3-diazinan-2-yl)pyrazol-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-[5-methyl-2-(4-oxo-6-propyl-1,3-diazinan-2-yl)pyrazol-3-yl]adamantane-1-carboxamide (CID 78714584) is N-[5-methyl-2-(4-oxo-6-propyl-1,3-diazinan-2-yl)pyrazol-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[5-methyl-2-(4-oxo-6-propyl-1,3-diazinan-2-yl)pyrazol-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[5-methyl-2-(4-oxo-6-propyl-1,3-diazinan-2-yl)pyrazol-3-yl]adamantane-1-carboxamide is CCCC1CC(=O)NC(n2nc(C)cc2NC(=O)C23CC4CC(CC(C4)C2)C3)N1.
What is the InChIKey of N-[5-methyl-2-(4-oxo-6-propyl-1,3-diazinan-2-yl)pyrazol-3-yl]adamantane-1-carboxamide?
The InChIKey is CQTOKOGMPWUKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-3-4-17-9-19(28)25-21(23-17)27-18(5-13(2)26-27)24-20(29)22-10-14-6-15(11-22)8-16(7-14)12-22/h5,14-17,21,23H,3-4,6-12H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of N-[5-methyl-2-(4-oxo-6-propyl-1,3-diazinan-2-yl)pyrazol-3-yl]adamantane-1-carboxamide?
N-[5-methyl-2-(4-oxo-6-propyl-1,3-diazinan-2-yl)pyrazol-3-yl]adamantane-1-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-oxo-6-propyl-1,3-diazinan-2-yl)pyrazol-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 78714584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).