N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C16H15F3N8O2 — CID 51114968

IUPACN-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCc1nnc2n1CCC2)c1cnn(-c2ccc(=O)[nH]n2)c1C(F)(F)F
InChIInChI=1S/C16H15F3N8O2/c17-16(18,19)14-9(8-21-27(14)12-3-4-13(28)25-24-12)15(29)20-6-5-11-23-22-10-2-1-7-26(10)11/h3-4,8H,1-2,5-7H2,(H,20,29)(H,25,28)
InChIKeyCWPRGPIONSPDHK-UHFFFAOYSA-N
MW408.34 g/mol
LogP0.48
Rot. Bonds5

About N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 51114968) has the molecular formula C16H15F3N8O2 and a molecular weight of 408.34 g/mol. Its IUPAC name is N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID51114968
Molecular FormulaC16H15F3N8O2
Molecular Weight408.34 g/mol
Exact Mass408.13
IUPAC NameN-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCc1nnc2n1CCC2)c1cnn(-c2ccc(=O)[nH]n2)c1C(F)(F)F
InChIInChI=1S/C16H15F3N8O2/c17-16(18,19)14-9(8-21-27(14)12-3-4-13(28)25-24-12)15(29)20-6-5-11-23-22-10-2-1-7-26(10)11/h3-4,8H,1-2,5-7H2,(H,20,29)(H,25,28)
InChIKeyCWPRGPIONSPDHK-UHFFFAOYSA-N
XLogP0.48
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 51114968) is N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCc1nnc2n1CCC2)c1cnn(-c2ccc(=O)[nH]n2)c1C(F)(F)F.
What is the InChIKey of N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is CWPRGPIONSPDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N8O2/c17-16(18,19)14-9(8-21-27(14)12-3-4-13(28)25-24-12)15(29)20-6-5-11-23-22-10-2-1-7-26(10)11/h3-4,8H,1-2,5-7H2,(H,20,29)(H,25,28).
What are the key properties of N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 408.34 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 51114968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).