N-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide

C21H25N3O — CID 78884030

IUPACN-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nn1-c1ccccc1
InChIInChI=1S/C21H25N3O/c1-13-7-19(23-24(13)18-5-3-2-4-6-18)21(25)22-20-16-9-14-8-15(11-16)12-17(20)10-14/h2-7,14-17,20H,8-12H2,1H3,(H,22,25)
InChIKeyFSFYRJQUDFCDGZ-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.74
Rot. Bonds3

About N-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide

N-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide (PubChem CID 78884030) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is N-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide
PubChem CID78884030
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC NameN-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nn1-c1ccccc1
InChIInChI=1S/C21H25N3O/c1-13-7-19(23-24(13)18-5-3-2-4-6-18)21(25)22-20-16-9-14-8-15(11-16)12-17(20)10-14/h2-7,14-17,20H,8-12H2,1H3,(H,22,25)
InChIKeyFSFYRJQUDFCDGZ-UHFFFAOYSA-N
XLogP3.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide (CID 78884030) is N-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide is Cc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nn1-c1ccccc1.
What is the InChIKey of N-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide?
The InChIKey is FSFYRJQUDFCDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-13-7-19(23-24(13)18-5-3-2-4-6-18)21(25)22-20-16-9-14-8-15(11-16)12-17(20)10-14/h2-7,14-17,20H,8-12H2,1H3,(H,22,25).
What are the key properties of N-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide?
N-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-5-methyl-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 78884030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).