N-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide

C6H4F5N3O — CID 91561139

IUPACN-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NC(F)(F)C(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C6H4F5N3O/c7-5(8,9)6(10,11)14-4(15)3-1-12-13-2-3/h1-2H,(H,12,13)(H,14,15)
InChIKeyCQXFUUWESNCUFM-UHFFFAOYSA-N
MW229.11 g/mol
LogP1.29
Rot. Bonds2

About N-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide

N-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide (PubChem CID 91561139) has the molecular formula C6H4F5N3O and a molecular weight of 229.11 g/mol. Its IUPAC name is N-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide
PubChem CID91561139
Molecular FormulaC6H4F5N3O
Molecular Weight229.11 g/mol
Exact Mass229.03
IUPAC NameN-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NC(F)(F)C(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C6H4F5N3O/c7-5(8,9)6(10,11)14-4(15)3-1-12-13-2-3/h1-2H,(H,12,13)(H,14,15)
InChIKeyCQXFUUWESNCUFM-UHFFFAOYSA-N
XLogP1.29
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.11
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide (CID 91561139) is N-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide is O=C(NC(F)(F)C(F)(F)F)c1cn[nH]c1.
What is the InChIKey of N-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is CQXFUUWESNCUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F5N3O/c7-5(8,9)6(10,11)14-4(15)3-1-12-13-2-3/h1-2H,(H,12,13)(H,14,15).
What are the key properties of N-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide?
N-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 229.11 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 91561139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).