(3S)-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazine-1-carboxylic acid

C10H13F3N4O2 — CID 68986306

IUPAC(3S)-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN[C@H](Cn2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C10H13F3N4O2/c11-10(12,13)8-1-3-17(15-8)6-7-5-16(9(18)19)4-2-14-7/h1,3,7,14H,2,4-6H2,(H,18,19)/t7-/m0/s1
InChIKeyRTBRBXFGFKMOMC-ZETCQYMHSA-N
MW278.23 g/mol
LogP0.85
Rot. Bonds2

About (3S)-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazine-1-carboxylic acid

(3S)-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 68986306) has the molecular formula C10H13F3N4O2 and a molecular weight of 278.23 g/mol. Its IUPAC name is (3S)-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazine-1-carboxylic acid
PubChem CID68986306
Molecular FormulaC10H13F3N4O2
Molecular Weight278.23 g/mol
Exact Mass278.10
IUPAC Name(3S)-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN[C@H](Cn2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C10H13F3N4O2/c11-10(12,13)8-1-3-17(15-8)6-7-5-16(9(18)19)4-2-14-7/h1,3,7,14H,2,4-6H2,(H,18,19)/t7-/m0/s1
InChIKeyRTBRBXFGFKMOMC-ZETCQYMHSA-N
XLogP0.85
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazine-1-carboxylic acid (CID 68986306) is (3S)-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN[C@H](Cn2ccc(C(F)(F)F)n2)C1.
What is the InChIKey of (3S)-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is RTBRBXFGFKMOMC-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13F3N4O2/c11-10(12,13)8-1-3-17(15-8)6-7-5-16(9(18)19)4-2-14-7/h1,3,7,14H,2,4-6H2,(H,18,19)/t7-/m0/s1.
What are the key properties of (3S)-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazine-1-carboxylic acid?
(3S)-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 278.23 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68986306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).