3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid

C21H25F3N2O3 — CID 56595941

IUPAC3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid
SMILESCc1cc(CCC(=O)O)nn1Cc1cc(C(F)(F)F)ccc1OCC1CCCC1
InChIInChI=1S/C21H25F3N2O3/c1-14-10-18(7-9-20(27)28)25-26(14)12-16-11-17(21(22,23)24)6-8-19(16)29-13-15-4-2-3-5-15/h6,8,10-11,15H,2-5,7,9,12-13H2,1H3,(H,27,28)
InChIKeyDCLCBDKYYKUMIP-UHFFFAOYSA-N
MW410.44 g/mol
LogP4.84
Rot. Bonds8

About 3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid

3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid (PubChem CID 56595941) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid
PubChem CID56595941
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid
SMILESCc1cc(CCC(=O)O)nn1Cc1cc(C(F)(F)F)ccc1OCC1CCCC1
InChIInChI=1S/C21H25F3N2O3/c1-14-10-18(7-9-20(27)28)25-26(14)12-16-11-17(21(22,23)24)6-8-19(16)29-13-15-4-2-3-5-15/h6,8,10-11,15H,2-5,7,9,12-13H2,1H3,(H,27,28)
InChIKeyDCLCBDKYYKUMIP-UHFFFAOYSA-N
XLogP4.84
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid (CID 56595941) is 3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid is Cc1cc(CCC(=O)O)nn1Cc1cc(C(F)(F)F)ccc1OCC1CCCC1.
What is the InChIKey of 3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid?
The InChIKey is DCLCBDKYYKUMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c1-14-10-18(7-9-20(27)28)25-26(14)12-16-11-17(21(22,23)24)6-8-19(16)29-13-15-4-2-3-5-15/h6,8,10-11,15H,2-5,7,9,12-13H2,1H3,(H,27,28).
What are the key properties of 3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid?
3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid has a molecular weight of 410.44 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid is sourced from PubChem (CID 56595941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).