4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C20H19F3N6O — CID 122341773

IUPAC4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc(-n3cccc3)nn2)CC1
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)15-5-1-2-6-16(15)24-19(30)29-13-11-28(12-14-29)18-8-7-17(25-26-18)27-9-3-4-10-27/h1-10H,11-14H2,(H,24,30)
InChIKeyPYJKDCQCCTZCPK-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.64
Rot. Bonds3

About 4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 122341773) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID122341773
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc(-n3cccc3)nn2)CC1
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)15-5-1-2-6-16(15)24-19(30)29-13-11-28(12-14-29)18-8-7-17(25-26-18)27-9-3-4-10-27/h1-10H,11-14H2,(H,24,30)
InChIKeyPYJKDCQCCTZCPK-UHFFFAOYSA-N
XLogP3.64
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-piperidin-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 122334838
4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 122337167
N-(4-chlorophenyl)-4-(6-pyrrol-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122341455
4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 122338684
4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 122337919
4-butyl-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185767
4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2958060
(3R)-3-hydroxy-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78931972
4-(2-oxo-1H-pyrazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 72907505
4-benzhydryl-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2212510
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 15979119
[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 122341421

Frequently Asked Questions

What is the IUPAC name of 4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 122341773) is 4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc(-n3cccc3)nn2)CC1.
What is the InChIKey of 4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is PYJKDCQCCTZCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c21-20(22,23)15-5-1-2-6-16(15)24-19(30)29-13-11-28(12-14-29)18-8-7-17(25-26-18)27-9-3-4-10-27/h1-10H,11-14H2,(H,24,30).
What are the key properties of 4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 416.41 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 122341773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).