N-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide

C8H7F6N3O — CID 90898393

IUPACN-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide
SMILESCC(N(C(=O)c1cn[nH]c1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H7F6N3O/c1-4(7(9,10)11)17(8(12,13)14)6(18)5-2-15-16-3-5/h2-4H,1H3,(H,15,16)
InChIKeyQBKKIAQYSQZHNA-UHFFFAOYSA-N
MW275.15 g/mol
LogP2.32
Rot. Bonds2

About N-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide

N-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide (PubChem CID 90898393) has the molecular formula C8H7F6N3O and a molecular weight of 275.15 g/mol. Its IUPAC name is N-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide
PubChem CID90898393
Molecular FormulaC8H7F6N3O
Molecular Weight275.15 g/mol
Exact Mass275.05
IUPAC NameN-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide
SMILESCC(N(C(=O)c1cn[nH]c1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H7F6N3O/c1-4(7(9,10)11)17(8(12,13)14)6(18)5-2-15-16-3-5/h2-4H,1H3,(H,15,16)
InChIKeyQBKKIAQYSQZHNA-UHFFFAOYSA-N
XLogP2.32
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide (CID 90898393) is N-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide is CC(N(C(=O)c1cn[nH]c1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is QBKKIAQYSQZHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F6N3O/c1-4(7(9,10)11)17(8(12,13)14)6(18)5-2-15-16-3-5/h2-4H,1H3,(H,15,16).
What are the key properties of N-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide?
N-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide has a molecular weight of 275.15 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(trifluoromethyl)-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 90898393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).