[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone

C21H22F2N6O — CID 86905156

IUPAC[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)N1CCC(Nc2cccnn2)CC1
InChIInChI=1S/C21H22F2N6O/c1-13-20(14(2)29(27-13)18-6-5-15(22)12-17(18)23)21(30)28-10-7-16(8-11-28)25-19-4-3-9-24-26-19/h3-6,9,12,16H,7-8,10-11H2,1-2H3,(H,25,26)
InChIKeyDYQMRMDVDGHUFK-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.27
Rot. Bonds4

About [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone

[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone (PubChem CID 86905156) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
PubChem CID86905156
Molecular FormulaC21H22F2N6O
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)N1CCC(Nc2cccnn2)CC1
InChIInChI=1S/C21H22F2N6O/c1-13-20(14(2)29(27-13)18-6-5-15(22)12-17(18)23)21(30)28-10-7-16(8-11-28)25-19-4-3-9-24-26-19/h3-6,9,12,16H,7-8,10-11H2,1-2H3,(H,25,26)
InChIKeyDYQMRMDVDGHUFK-UHFFFAOYSA-N
XLogP3.27
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl-[4-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55639056
[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 55818723
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
CID 56778514
(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 125148672
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone
CID 55639183
(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149724
[4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 112843442
[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55859167
(2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
CID 136536011
1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 55638722
[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(6R)-2,2,6-trimethylmorpholin-4-yl]methanone
CID 95239411
(3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
CID 125136005

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone?
The IUPAC name of [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone (CID 86905156) is [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone?
The canonical SMILES for [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone is Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)N1CCC(Nc2cccnn2)CC1.
What is the InChIKey of [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone?
The InChIKey is DYQMRMDVDGHUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O/c1-13-20(14(2)29(27-13)18-6-5-15(22)12-17(18)23)21(30)28-10-7-16(8-11-28)25-19-4-3-9-24-26-19/h3-6,9,12,16H,7-8,10-11H2,1-2H3,(H,25,26).
What are the key properties of [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone?
[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone has a molecular weight of 412.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 86905156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).