2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone

C17H23BrF2N6O — CID 19527582

IUPAC2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)Cn2nc(C(F)F)c(Br)c2C)CC1
InChIInChI=1S/C17H23BrF2N6O/c1-11-13(8-23(3)21-11)9-24-4-6-25(7-5-24)14(27)10-26-12(2)15(18)16(22-26)17(19)20/h8,17H,4-7,9-10H2,1-3H3
InChIKeyWIRLTUJYPWRMBN-UHFFFAOYSA-N
MW445.31 g/mol
LogP2.28
Rot. Bonds5

About 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone

2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 19527582) has the molecular formula C17H23BrF2N6O and a molecular weight of 445.31 g/mol. Its IUPAC name is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
PubChem CID19527582
Molecular FormulaC17H23BrF2N6O
Molecular Weight445.31 g/mol
Exact Mass444.11
IUPAC Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)Cn2nc(C(F)F)c(Br)c2C)CC1
InChIInChI=1S/C17H23BrF2N6O/c1-11-13(8-23(3)21-11)9-24-4-6-25(7-5-24)14(27)10-26-12(2)15(18)16(22-26)17(19)20/h8,17H,4-7,9-10H2,1-3H3
InChIKeyWIRLTUJYPWRMBN-UHFFFAOYSA-N
XLogP2.28
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19531391
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560446
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19527893
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19575814
1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 19531415
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19536331
1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)ethanone
CID 19489351
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19528000
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441537
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297272
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 83094609
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19531460

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone (CID 19527582) is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone is Cc1nn(C)cc1CN1CCN(C(=O)Cn2nc(C(F)F)c(Br)c2C)CC1.
What is the InChIKey of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is WIRLTUJYPWRMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrF2N6O/c1-11-13(8-23(3)21-11)9-24-4-6-25(7-5-24)14(27)10-26-12(2)15(18)16(22-26)17(19)20/h8,17H,4-7,9-10H2,1-3H3.
What are the key properties of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 445.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19527582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).