2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid

C16H19F3N6O3 — CID 67313919

IUPAC2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)C(CC2CCCC2)n2cnc(C(F)(F)F)n2)n1
InChIInChI=1S/C16H19F3N6O3/c17-16(18,19)15-20-9-25(23-15)11(7-10-3-1-2-4-10)14(28)21-12-5-6-24(22-12)8-13(26)27/h5-6,9-11H,1-4,7-8H2,(H,26,27)(H,21,22,28)
InChIKeyBCMIAPRUOGHCMF-UHFFFAOYSA-N
MW400.36 g/mol
LogP2.34
Rot. Bonds7

About 2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 67313919) has the molecular formula C16H19F3N6O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid
PubChem CID67313919
Molecular FormulaC16H19F3N6O3
Molecular Weight400.36 g/mol
Exact Mass400.15
IUPAC Name2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)C(CC2CCCC2)n2cnc(C(F)(F)F)n2)n1
InChIInChI=1S/C16H19F3N6O3/c17-16(18,19)15-20-9-25(23-15)11(7-10-3-1-2-4-10)14(28)21-12-5-6-24(22-12)8-13(26)27/h5-6,9-11H,1-4,7-8H2,(H,26,27)(H,21,22,28)
InChIKeyBCMIAPRUOGHCMF-UHFFFAOYSA-N
XLogP2.34
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid (CID 67313919) is 2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(NC(=O)C(CC2CCCC2)n2cnc(C(F)(F)F)n2)n1.
What is the InChIKey of 2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is BCMIAPRUOGHCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O3/c17-16(18,19)15-20-9-25(23-15)11(7-10-3-1-2-4-10)14(28)21-12-5-6-24(22-12)8-13(26)27/h5-6,9-11H,1-4,7-8H2,(H,26,27)(H,21,22,28).
What are the key properties of 2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 400.36 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 67313919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).