2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid

C14H15F3N6O4 — CID 19500830

IUPAC2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCCNC(=O)Cn2ccc(C(F)(F)F)n2)cn1
InChIInChI=1S/C14H15F3N6O4/c15-14(16,17)10-1-4-22(21-10)7-11(24)18-2-3-19-13(27)9-5-20-23(6-9)8-12(25)26/h1,4-6H,2-3,7-8H2,(H,18,24)(H,19,27)(H,25,26)
InChIKeyWAUVAONUDICBDV-UHFFFAOYSA-N
MW388.31 g/mol
LogP-0.27
Rot. Bonds8

About 2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid

2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500830) has the molecular formula C14H15F3N6O4 and a molecular weight of 388.31 g/mol. Its IUPAC name is 2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500830
Molecular FormulaC14H15F3N6O4
Molecular Weight388.31 g/mol
Exact Mass388.11
IUPAC Name2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCCNC(=O)Cn2ccc(C(F)(F)F)n2)cn1
InChIInChI=1S/C14H15F3N6O4/c15-14(16,17)10-1-4-22(21-10)7-11(24)18-2-3-19-13(27)9-5-20-23(6-9)8-12(25)26/h1,4-6H,2-3,7-8H2,(H,18,24)(H,19,27)(H,25,26)
InChIKeyWAUVAONUDICBDV-UHFFFAOYSA-N
XLogP-0.27
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid
CID 19483231
N-but-3-enyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 113466073
1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid
CID 19502844
2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500657
N-[3-(dimethylamino)propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530835
N-(2-methylpropyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530800
N-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 9308901
3,5-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 90588556
3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid
CID 65220362
4-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid
CID 82009604
N-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 81341056
2-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500660

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid (CID 19500830) is 2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)NCCNC(=O)Cn2ccc(C(F)(F)F)n2)cn1.
What is the InChIKey of 2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is WAUVAONUDICBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N6O4/c15-14(16,17)10-1-4-22(21-10)7-11(24)18-2-3-19-13(27)9-5-20-23(6-9)8-12(25)26/h1,4-6H,2-3,7-8H2,(H,18,24)(H,19,27)(H,25,26).
What are the key properties of 2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid?
2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 388.31 g/mol, XLogP of -0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).