2-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid

C17H20F3N5O3 — CID 19487646

IUPAC2-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nccc1C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C17H20F3N5O3/c1-10(16(27)28)25-12(5-7-22-25)15(26)21-6-2-8-24-13(11-3-4-11)9-14(23-24)17(18,19)20/h5,7,9-11H,2-4,6,8H2,1H3,(H,21,26)(H,27,28)
InChIKeyPOVIJKLBPGLYOI-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.44
Rot. Bonds8

About 2-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid

2-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19487646) has the molecular formula C17H20F3N5O3 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19487646
Molecular FormulaC17H20F3N5O3
Molecular Weight399.37 g/mol
Exact Mass399.15
IUPAC Name2-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nccc1C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C17H20F3N5O3/c1-10(16(27)28)25-12(5-7-22-25)15(26)21-6-2-8-24-13(11-3-4-11)9-14(23-24)17(18,19)20/h5,7,9-11H,2-4,6,8H2,1H3,(H,21,26)(H,27,28)
InChIKeyPOVIJKLBPGLYOI-UHFFFAOYSA-N
XLogP2.44
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.44
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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Related Compounds

2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-methyl-1H-pyrazol-5-yl)methyl]acetamide
CID 4765525
3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-methyl-1H-pyrazol-5-yl)methyl]propanamide
CID 4770006
3-isobutyl-1-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazole-5-carboxamide
CID 70779406
4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide
CID 4770778
5-cyclopropyl-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-methylpyrazole-3-carboxamide
CID 164632420
1-(difluoromethyl)-N-[(1R)-2-hydroxy-1-(2-methylpyrazol-3-yl)ethyl]-5-methylpyrazole-3-carboxamide
CID 164637106
4-[[2-[5-Cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-methylpyrazole-5-carboxamide
CID 4768570
N-{3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-4-iodo-1-methyl-1H-pyrazole-3-carboxamide
CID 4769072
N-{3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4769583
N-{3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1-methyl-1H-pyrazole-3-carboxamide
CID 4770278
4-({2-[5-Cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]acetyl}amino)-1-ethyl-1H-pyrazole-5-carboxamide
CID 19575836
4-({3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl}amino)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 19584809

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid (CID 19487646) is 2-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1nccc1C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 2-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is POVIJKLBPGLYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3/c1-10(16(27)28)25-12(5-7-22-25)15(26)21-6-2-8-24-13(11-3-4-11)9-14(23-24)17(18,19)20/h5,7,9-11H,2-4,6,8H2,1H3,(H,21,26)(H,27,28).
What are the key properties of 2-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid?
2-[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 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19487646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).