[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C20H18F3N5O — CID 122341421

IUPAC[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(c2ccc(-n3cccc3)nn2)CC1
InChIInChI=1S/C20H18F3N5O/c21-20(22,23)16-5-3-4-15(14-16)19(29)28-12-10-27(11-13-28)18-7-6-17(24-25-18)26-8-1-2-9-26/h1-9,14H,10-13H2
InChIKeyKAUGNAGVYRKHNO-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.25
Rot. Bonds3

About [4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 122341421) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is [4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID122341421
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(c2ccc(-n3cccc3)nn2)CC1
InChIInChI=1S/C20H18F3N5O/c21-20(22,23)16-5-3-4-15(14-16)19(29)28-12-10-27(11-13-28)18-7-6-17(24-25-18)26-8-1-2-9-26/h1-9,14H,10-13H2
InChIKeyKAUGNAGVYRKHNO-UHFFFAOYSA-N
XLogP3.25
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121113768
[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 56699985
naphthalen-2-yl-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122341422
[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-quinoxalin-6-ylmethanone
CID 122341664
5-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122053080
(4-pyridin-4-ylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 9048304
(4-phenylphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122341423
[4-(5-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 91968830
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
(4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119720545
N-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42856885
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122342077

Frequently Asked Questions

What is the IUPAC name of [4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 122341421) is [4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2ccc(-n3cccc3)nn2)CC1.
What is the InChIKey of [4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is KAUGNAGVYRKHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O/c21-20(22,23)16-5-3-4-15(14-16)19(29)28-12-10-27(11-13-28)18-7-6-17(24-25-18)26-8-1-2-9-26/h1-9,14H,10-13H2.
What are the key properties of [4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 401.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 122341421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).