N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide

C8H10F3N3O — CID 79038864

IUPACN-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C8H10F3N3O/c9-8(10,11)2-1-3-12-7(15)6-4-13-14-5-6/h4-5H,1-3H2,(H,12,15)(H,13,14)
InChIKeyYMLIATBRVFDGRV-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.48
Rot. Bonds4

About N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide

N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide (PubChem CID 79038864) has the molecular formula C8H10F3N3O and a molecular weight of 221.18 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide
PubChem CID79038864
Molecular FormulaC8H10F3N3O
Molecular Weight221.18 g/mol
Exact Mass221.08
IUPAC NameN-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C8H10F3N3O/c9-8(10,11)2-1-3-12-7(15)6-4-13-14-5-6/h4-5H,1-3H2,(H,12,15)(H,13,14)
InChIKeyYMLIATBRVFDGRV-UHFFFAOYSA-N
XLogP1.48
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide (CID 79038864) is N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide is O=C(NCCCC(F)(F)F)c1cn[nH]c1.
What is the InChIKey of N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide?
The InChIKey is YMLIATBRVFDGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O/c9-8(10,11)2-1-3-12-7(15)6-4-13-14-5-6/h4-5H,1-3H2,(H,12,15)(H,13,14).
What are the key properties of N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide?
N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide has a molecular weight of 221.18 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 79038864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).