N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide

C10H11BrF3N3O2 — CID 126834940

IUPACN-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide
SMILESO=C(Nc1nn(CC(F)(F)F)cc1Br)C1CCCO1
InChIInChI=1S/C10H11BrF3N3O2/c11-6-4-17(5-10(12,13)14)16-8(6)15-9(18)7-2-1-3-19-7/h4,7H,1-3,5H2,(H,15,16,18)
InChIKeyVABLMQIKTAQGSO-UHFFFAOYSA-N
MW342.12 g/mol
LogP2.33
Rot. Bonds3

About N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide

N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide (PubChem CID 126834940) has the molecular formula C10H11BrF3N3O2 and a molecular weight of 342.12 g/mol. Its IUPAC name is N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide
PubChem CID126834940
Molecular FormulaC10H11BrF3N3O2
Molecular Weight342.12 g/mol
Exact Mass341.00
IUPAC NameN-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide
SMILESO=C(Nc1nn(CC(F)(F)F)cc1Br)C1CCCO1
InChIInChI=1S/C10H11BrF3N3O2/c11-6-4-17(5-10(12,13)14)16-8(6)15-9(18)7-2-1-3-19-7/h4,7H,1-3,5H2,(H,15,16,18)
InChIKeyVABLMQIKTAQGSO-UHFFFAOYSA-N
XLogP2.33
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide?
The IUPAC name of N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide (CID 126834940) is N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide.
What is the SMILES notation for N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide?
The canonical SMILES for N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide is O=C(Nc1nn(CC(F)(F)F)cc1Br)C1CCCO1.
What is the InChIKey of N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide?
The InChIKey is VABLMQIKTAQGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3N3O2/c11-6-4-17(5-10(12,13)14)16-8(6)15-9(18)7-2-1-3-19-7/h4,7H,1-3,5H2,(H,15,16,18).
What are the key properties of N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide?
N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide has a molecular weight of 342.12 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide is sourced from PubChem (CID 126834940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).