1-methyl-3-propyl-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]pyrazole-5-carboxamide

C20H28N6O — CID 50956261

IUPAC1-methyl-3-propyl-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]pyrazole-5-carboxamide
SMILESCCCc1cc(C(=O)NC23CC4CC(C2)CC(n2cncn2)(C4)C3)n(C)n1
InChIInChI=1S/C20H28N6O/c1-3-4-16-6-17(25(2)24-16)18(27)23-19-7-14-5-15(8-19)10-20(9-14,11-19)26-13-21-12-22-26/h6,12-15H,3-5,7-11H2,1-2H3,(H,23,27)
InChIKeyLJRBBJMYCBLDDX-UHFFFAOYSA-N
MW368.49 g/mol
LogP2.44
Rot. Bonds5

About 1-methyl-3-propyl-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]pyrazole-5-carboxamide

1-methyl-3-propyl-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]pyrazole-5-carboxamide (PubChem CID 50956261) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 1-methyl-3-propyl-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-3-propyl-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]pyrazole-5-carboxamide
PubChem CID50956261
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name1-methyl-3-propyl-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]pyrazole-5-carboxamide
SMILESCCCc1cc(C(=O)NC23CC4CC(C2)CC(n2cncn2)(C4)C3)n(C)n1
InChIInChI=1S/C20H28N6O/c1-3-4-16-6-17(25(2)24-16)18(27)23-19-7-14-5-15(8-19)10-20(9-14,11-19)26-13-21-12-22-26/h6,12-15H,3-5,7-11H2,1-2H3,(H,23,27)
InChIKeyLJRBBJMYCBLDDX-UHFFFAOYSA-N
XLogP2.44
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propyl-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-3-propyl-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]pyrazole-5-carboxamide (CID 50956261) is 1-methyl-3-propyl-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-3-propyl-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-3-propyl-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]pyrazole-5-carboxamide is CCCc1cc(C(=O)NC23CC4CC(C2)CC(n2cncn2)(C4)C3)n(C)n1.
What is the InChIKey of 1-methyl-3-propyl-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]pyrazole-5-carboxamide?
The InChIKey is LJRBBJMYCBLDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-3-4-16-6-17(25(2)24-16)18(27)23-19-7-14-5-15(8-19)10-20(9-14,11-19)26-13-21-12-22-26/h6,12-15H,3-5,7-11H2,1-2H3,(H,23,27).
What are the key properties of 1-methyl-3-propyl-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]pyrazole-5-carboxamide?
1-methyl-3-propyl-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]pyrazole-5-carboxamide has a molecular weight of 368.49 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propyl-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]pyrazole-5-carboxamide is sourced from PubChem (CID 50956261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).