N-(2-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

C15H18F3N3O — CID 141218122

IUPACN-(2-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C15H18F3N3O/c16-15(17,18)13-11(6-19-21-13)14(22)20-12-9-2-7-1-8(4-9)5-10(12)3-7/h6-10,12H,1-5H2,(H,19,21)(H,20,22)
InChIKeyJVIKHDTVGBKBBB-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.98
Rot. Bonds2

About N-(2-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

N-(2-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide (PubChem CID 141218122) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is N-(2-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
PubChem CID141218122
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC NameN-(2-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C15H18F3N3O/c16-15(17,18)13-11(6-19-21-13)14(22)20-12-9-2-7-1-8(4-9)5-10(12)3-7/h6-10,12H,1-5H2,(H,19,21)(H,20,22)
InChIKeyJVIKHDTVGBKBBB-UHFFFAOYSA-N
XLogP2.98
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(2-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide (CID 141218122) is N-(2-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(2-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide is O=C(NC1C2CC3CC(C2)CC1C3)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of N-(2-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is JVIKHDTVGBKBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c16-15(17,18)13-11(6-19-21-13)14(22)20-12-9-2-7-1-8(4-9)5-10(12)3-7/h6-10,12H,1-5H2,(H,19,21)(H,20,22).
What are the key properties of N-(2-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
N-(2-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 313.32 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 141218122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).