1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C21H21F3N6O — CID 122345972

IUPAC1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccn(-c2ccc(N3CCN(C(=O)Cc4ccc(C(F)(F)F)cc4)CC3)nn2)n1
InChIInChI=1S/C21H21F3N6O/c1-15-8-9-30(27-15)19-7-6-18(25-26-19)28-10-12-29(13-11-28)20(31)14-16-2-4-17(5-3-16)21(22,23)24/h2-9H,10-14H2,1H3
InChIKeyIRDDXUCXITWIPC-UHFFFAOYSA-N
MW430.43 g/mol
LogP2.88
Rot. Bonds4

About 1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 122345972) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID122345972
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccn(-c2ccc(N3CCN(C(=O)Cc4ccc(C(F)(F)F)cc4)CC3)nn2)n1
InChIInChI=1S/C21H21F3N6O/c1-15-8-9-30(27-15)19-7-6-18(25-26-19)28-10-12-29(13-11-28)20(31)14-16-2-4-17(5-3-16)21(22,23)24/h2-9H,10-14H2,1H3
InChIKeyIRDDXUCXITWIPC-UHFFFAOYSA-N
XLogP2.88
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenylethanone
CID 70703419
2-(2-chlorophenyl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122345835
1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 56922896
2-(4-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122345870
N,N-dimethyl-4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carboxamide
CID 133291071
2-(4-methylphenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122345868
2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122345954
2-methyl-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenylpropan-1-one
CID 133290882
N-(4-ethylphenyl)-4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carboxamide
CID 56921616
1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122338832
1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122333618
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 56699956

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 122345972) is 1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is Cc1ccn(-c2ccc(N3CCN(C(=O)Cc4ccc(C(F)(F)F)cc4)CC3)nn2)n1.
What is the InChIKey of 1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is IRDDXUCXITWIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-15-8-9-30(27-15)19-7-6-18(25-26-19)28-10-12-29(13-11-28)20(31)14-16-2-4-17(5-3-16)21(22,23)24/h2-9H,10-14H2,1H3.
What are the key properties of 1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 430.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 122345972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).