N-(1-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C15H18F3N3O — CID 19508092

IUPACN-(1-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C15H18F3N3O/c16-15(17,18)12-4-11(20-21-12)13(22)19-14-5-8-1-9(6-14)3-10(2-8)7-14/h4,8-10H,1-3,5-7H2,(H,19,22)(H,20,21)
InChIKeyFXYQKRNJUIAFSV-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.13
Rot. Bonds2

About N-(1-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-(1-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 19508092) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is N-(1-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID19508092
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC NameN-(1-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C15H18F3N3O/c16-15(17,18)12-4-11(20-21-12)13(22)19-14-5-8-1-9(6-14)3-10(2-8)7-14/h4,8-10H,1-3,5-7H2,(H,19,22)(H,20,21)
InChIKeyFXYQKRNJUIAFSV-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 19508092) is N-(1-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-(1-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is FXYQKRNJUIAFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c16-15(17,18)12-4-11(20-21-12)13(22)19-14-5-8-1-9(6-14)3-10(2-8)7-14/h4,8-10H,1-3,5-7H2,(H,19,22)(H,20,21).
What are the key properties of N-(1-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-(1-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 313.32 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 19508092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).