N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide

C18H13F6N5O2 — CID 90538823

IUPACN-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCCn1nc(-n2cccn2)ccc1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F6N5O2/c19-17(20,21)12-8-11(9-13(10-12)18(22,23)24)16(31)25-5-7-29-15(30)3-2-14(27-29)28-6-1-4-26-28/h1-4,6,8-10H,5,7H2,(H,25,31)
InChIKeyYHKFEZZIUUYSRY-UHFFFAOYSA-N
MW445.32 g/mol
LogP2.90
Rot. Bonds5

About N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 90538823) has the molecular formula C18H13F6N5O2 and a molecular weight of 445.32 g/mol. Its IUPAC name is N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID90538823
Molecular FormulaC18H13F6N5O2
Molecular Weight445.32 g/mol
Exact Mass445.10
IUPAC NameN-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCCn1nc(-n2cccn2)ccc1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F6N5O2/c19-17(20,21)12-8-11(9-13(10-12)18(22,23)24)16(31)25-5-7-29-15(30)3-2-14(27-29)28-6-1-4-26-28/h1-4,6,8-10H,5,7H2,(H,25,31)
InChIKeyYHKFEZZIUUYSRY-UHFFFAOYSA-N
XLogP2.90
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyran-3-carboxamide
CID 90538846
3,4-dimethoxy-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide
CID 90538642
N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide
CID 90538856
4-(dimethylsulfamoyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide
CID 90538681
N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 90538675
4-(diethylsulfamoyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide
CID 90538679
N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-propan-2-yloxybenzamide
CID 90538814
2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide
CID 90538817
N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 121034357
3-(2,4-difluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 90538879
N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 71790801
(E)-3-(4-fluorophenyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]prop-2-enamide
CID 90538706

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 90538823) is N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NCCn1nc(-n2cccn2)ccc1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is YHKFEZZIUUYSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N5O2/c19-17(20,21)12-8-11(9-13(10-12)18(22,23)24)16(31)25-5-7-29-15(30)3-2-14(27-29)28-6-1-4-26-28/h1-4,6,8-10H,5,7H2,(H,25,31).
What are the key properties of N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 445.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 90538823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).