3-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid

C17H20F3N5O3 — CID 19490186

IUPAC3-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nccc1C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C17H20F3N5O3/c18-17(19,20)14-10-13(11-2-3-11)25(23-14)8-1-6-21-16(28)12-4-7-22-24(12)9-5-15(26)27/h4,7,10-11H,1-3,5-6,8-9H2,(H,21,28)(H,26,27)
InChIKeyYAHAPHHXRFSNBU-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.27
Rot. Bonds9

About 3-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid

3-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19490186) has the molecular formula C17H20F3N5O3 and a molecular weight of 399.37 g/mol. Its IUPAC name is 3-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19490186
Molecular FormulaC17H20F3N5O3
Molecular Weight399.37 g/mol
Exact Mass399.15
IUPAC Name3-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nccc1C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C17H20F3N5O3/c18-17(19,20)14-10-13(11-2-3-11)25(23-14)8-1-6-21-16(28)12-4-7-22-24(12)9-5-15(26)27/h4,7,10-11H,1-3,5-6,8-9H2,(H,21,28)(H,26,27)
InChIKeyYAHAPHHXRFSNBU-UHFFFAOYSA-N
XLogP2.27
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid (CID 19490186) is 3-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1nccc1C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 3-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is YAHAPHHXRFSNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3/c18-17(19,20)14-10-13(11-2-3-11)25(23-14)8-1-6-21-16(28)12-4-7-22-24(12)9-5-15(26)27/h4,7,10-11H,1-3,5-6,8-9H2,(H,21,28)(H,26,27).
What are the key properties of 3-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid?
3-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 399.37 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19490186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).