3-(1-adamantyl)-N-cyclohexyl-1-methylpyrazole-5-carboxamide

C21H31N3O — CID 5301080

IUPAC3-(1-adamantyl)-N-cyclohexyl-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)NC1CCCCC1
InChIInChI=1S/C21H31N3O/c1-24-18(20(25)22-17-5-3-2-4-6-17)10-19(23-24)21-11-14-7-15(12-21)9-16(8-14)13-21/h10,14-17H,2-9,11-13H2,1H3,(H,22,25)
InChIKeyFAGFUSQXLBSBPQ-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.95
Rot. Bonds3

About 3-(1-adamantyl)-N-cyclohexyl-1-methylpyrazole-5-carboxamide

3-(1-adamantyl)-N-cyclohexyl-1-methylpyrazole-5-carboxamide (PubChem CID 5301080) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-cyclohexyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-cyclohexyl-1-methylpyrazole-5-carboxamide
PubChem CID5301080
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name3-(1-adamantyl)-N-cyclohexyl-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)NC1CCCCC1
InChIInChI=1S/C21H31N3O/c1-24-18(20(25)22-17-5-3-2-4-6-17)10-19(23-24)21-11-14-7-15(12-21)9-16(8-14)13-21/h10,14-17H,2-9,11-13H2,1H3,(H,22,25)
InChIKeyFAGFUSQXLBSBPQ-UHFFFAOYSA-N
XLogP3.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-cyclohexyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(1-adamantyl)-N-cyclohexyl-1-methylpyrazole-5-carboxamide (CID 5301080) is 3-(1-adamantyl)-N-cyclohexyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(1-adamantyl)-N-cyclohexyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(1-adamantyl)-N-cyclohexyl-1-methylpyrazole-5-carboxamide is Cn1nc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)NC1CCCCC1.
What is the InChIKey of 3-(1-adamantyl)-N-cyclohexyl-1-methylpyrazole-5-carboxamide?
The InChIKey is FAGFUSQXLBSBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-24-18(20(25)22-17-5-3-2-4-6-17)10-19(23-24)21-11-14-7-15(12-21)9-16(8-14)13-21/h10,14-17H,2-9,11-13H2,1H3,(H,22,25).
What are the key properties of 3-(1-adamantyl)-N-cyclohexyl-1-methylpyrazole-5-carboxamide?
3-(1-adamantyl)-N-cyclohexyl-1-methylpyrazole-5-carboxamide has a molecular weight of 341.50 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-cyclohexyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 5301080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).