(3R)-3-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)hexanoic acid

C12H17F3N2O2 — CID 165404941

IUPAC(3R)-3-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)hexanoic acid
SMILESCCC([C@H](CC(=O)O)C(C)c1cn[nH]c1)C(F)(F)F
InChIInChI=1S/C12H17F3N2O2/c1-3-10(12(13,14)15)9(4-11(18)19)7(2)8-5-16-17-6-8/h5-7,9-10H,3-4H2,1-2H3,(H,16,17)(H,18,19)/t7?,9-,10?/m1/s1
InChIKeyWJLGPKGEXTZKGX-HDDMYIMNSA-N
MW278.27 g/mol
LogP3.19
Rot. Bonds6

About (3R)-3-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)hexanoic acid

(3R)-3-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)hexanoic acid (PubChem CID 165404941) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is (3R)-3-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)hexanoic acid.

Molecular Properties

Compound Name(3R)-3-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)hexanoic acid
PubChem CID165404941
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name(3R)-3-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)hexanoic acid
SMILESCCC([C@H](CC(=O)O)C(C)c1cn[nH]c1)C(F)(F)F
InChIInChI=1S/C12H17F3N2O2/c1-3-10(12(13,14)15)9(4-11(18)19)7(2)8-5-16-17-6-8/h5-7,9-10H,3-4H2,1-2H3,(H,16,17)(H,18,19)/t7?,9-,10?/m1/s1
InChIKeyWJLGPKGEXTZKGX-HDDMYIMNSA-N
XLogP3.19
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)hexanoic acid?
The IUPAC name of (3R)-3-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)hexanoic acid (CID 165404941) is (3R)-3-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)hexanoic acid.
What is the SMILES notation for (3R)-3-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)hexanoic acid?
The canonical SMILES for (3R)-3-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)hexanoic acid is CCC([C@H](CC(=O)O)C(C)c1cn[nH]c1)C(F)(F)F.
What is the InChIKey of (3R)-3-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)hexanoic acid?
The InChIKey is WJLGPKGEXTZKGX-HDDMYIMNSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-3-10(12(13,14)15)9(4-11(18)19)7(2)8-5-16-17-6-8/h5-7,9-10H,3-4H2,1-2H3,(H,16,17)(H,18,19)/t7?,9-,10?/m1/s1.
What are the key properties of (3R)-3-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)hexanoic acid?
(3R)-3-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)hexanoic acid has a molecular weight of 278.27 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)hexanoic acid is sourced from PubChem (CID 165404941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).