4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid

C10H11BrF3N3O2 — CID 67027171

IUPAC4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2cc(Br)c(C(F)(F)F)n2)CC1
InChIInChI=1S/C10H11BrF3N3O2/c11-7-5-17(15-8(7)10(12,13)14)6-1-3-16(4-2-6)9(18)19/h5-6H,1-4H2,(H,18,19)
InChIKeyLOWZMWDKZVCFTI-UHFFFAOYSA-N
MW342.12 g/mol
LogP2.98
Rot. Bonds1

About 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid

4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 67027171) has the molecular formula C10H11BrF3N3O2 and a molecular weight of 342.12 g/mol. Its IUPAC name is 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID67027171
Molecular FormulaC10H11BrF3N3O2
Molecular Weight342.12 g/mol
Exact Mass341.00
IUPAC Name4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2cc(Br)c(C(F)(F)F)n2)CC1
InChIInChI=1S/C10H11BrF3N3O2/c11-7-5-17(15-8(7)10(12,13)14)6-1-3-16(4-2-6)9(18)19/h5-6H,1-4H2,(H,18,19)
InChIKeyLOWZMWDKZVCFTI-UHFFFAOYSA-N
XLogP2.98
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid (CID 67027171) is 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(n2cc(Br)c(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is LOWZMWDKZVCFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3N3O2/c11-7-5-17(15-8(7)10(12,13)14)6-1-3-16(4-2-6)9(18)19/h5-6H,1-4H2,(H,18,19).
What are the key properties of 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 342.12 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67027171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).