5-bromo-N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrazole-3-carboxamide

C9H11BrF3N3O2 — CID 125421730

IUPAC5-bromo-N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrazole-3-carboxamide
SMILESCCN(C[C@H](O)C(F)(F)F)C(=O)c1cc(Br)[nH]n1
InChIInChI=1S/C9H11BrF3N3O2/c1-2-16(4-6(17)9(11,12)13)8(18)5-3-7(10)15-14-5/h3,6,17H,2,4H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyMNDSYVDSNDGPOS-LURJTMIESA-N
MW330.10 g/mol
LogP1.56
Rot. Bonds4

About 5-bromo-N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrazole-3-carboxamide

5-bromo-N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrazole-3-carboxamide (PubChem CID 125421730) has the molecular formula C9H11BrF3N3O2 and a molecular weight of 330.10 g/mol. Its IUPAC name is 5-bromo-N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrazole-3-carboxamide
PubChem CID125421730
Molecular FormulaC9H11BrF3N3O2
Molecular Weight330.10 g/mol
Exact Mass329.00
IUPAC Name5-bromo-N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrazole-3-carboxamide
SMILESCCN(C[C@H](O)C(F)(F)F)C(=O)c1cc(Br)[nH]n1
InChIInChI=1S/C9H11BrF3N3O2/c1-2-16(4-6(17)9(11,12)13)8(18)5-3-7(10)15-14-5/h3,6,17H,2,4H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyMNDSYVDSNDGPOS-LURJTMIESA-N
XLogP1.56
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.10
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-bromo-N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrazole-3-carboxamide (CID 125421730) is 5-bromo-N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-bromo-N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrazole-3-carboxamide is CCN(C[C@H](O)C(F)(F)F)C(=O)c1cc(Br)[nH]n1.
What is the InChIKey of 5-bromo-N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrazole-3-carboxamide?
The InChIKey is MNDSYVDSNDGPOS-LURJTMIESA-N. The full InChI is InChI=1S/C9H11BrF3N3O2/c1-2-16(4-6(17)9(11,12)13)8(18)5-3-7(10)15-14-5/h3,6,17H,2,4H2,1H3,(H,14,15)/t6-/m0/s1.
What are the key properties of 5-bromo-N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrazole-3-carboxamide?
5-bromo-N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrazole-3-carboxamide has a molecular weight of 330.10 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 125421730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).