1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid

C15H17F3N6O4 — CID 19483231

IUPAC1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)NCCNC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N6O4/c16-15(17,18)11-1-5-24(22-11)9-13(26)20-4-3-19-12(25)2-6-23-8-10(7-21-23)14(27)28/h1,5,7-8H,2-4,6,9H2,(H,19,25)(H,20,26)(H,27,28)
InChIKeyJJNLUXFXMHBFSW-UHFFFAOYSA-N
MW402.33 g/mol
LogP0.12
Rot. Bonds9

About 1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid

1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid (PubChem CID 19483231) has the molecular formula C15H17F3N6O4 and a molecular weight of 402.33 g/mol. Its IUPAC name is 1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid
PubChem CID19483231
Molecular FormulaC15H17F3N6O4
Molecular Weight402.33 g/mol
Exact Mass402.13
IUPAC Name1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)NCCNC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N6O4/c16-15(17,18)11-1-5-24(22-11)9-13(26)20-4-3-19-12(25)2-6-23-8-10(7-21-23)14(27)28/h1,5,7-8H,2-4,6,9H2,(H,19,25)(H,20,26)(H,27,28)
InChIKeyJJNLUXFXMHBFSW-UHFFFAOYSA-N
XLogP0.12
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500830
1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid
CID 19502844
N-but-3-enyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 113466073
1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483150
N-[3-(dimethylamino)propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530835
N-(1-methylpyrazol-4-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 32604372
1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622359
1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622542
N-(2-methylpropyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530800
3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 19576809
1-[3-[3-(4-methylpyrazol-1-yl)propylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483106
2-chloro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide
CID 166407431

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid (CID 19483231) is 1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid is O=C(CCn1cc(C(=O)O)cn1)NCCNC(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid?
The InChIKey is JJNLUXFXMHBFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O4/c16-15(17,18)11-1-5-24(22-11)9-13(26)20-4-3-19-12(25)2-6-23-8-10(7-21-23)14(27)28/h1,5,7-8H,2-4,6,9H2,(H,19,25)(H,20,26)(H,27,28).
What are the key properties of 1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid?
1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid has a molecular weight of 402.33 g/mol, XLogP of 0.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19483231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).