[5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone

C15H18F2N6O — CID 118774572

IUPAC[5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1ncnc(N2CCN(C(=O)c3cc(C(F)F)[nH]n3)CC2)c1C
InChIInChI=1S/C15H18F2N6O/c1-9-10(2)18-8-19-14(9)22-3-5-23(6-4-22)15(24)12-7-11(13(16)17)20-21-12/h7-8,13H,3-6H2,1-2H3,(H,20,21)
InChIKeyBXLLZQHNPLNTDJ-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.72
Rot. Bonds3

About [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone

[5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 118774572) has the molecular formula C15H18F2N6O and a molecular weight of 336.35 g/mol. Its IUPAC name is [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID118774572
Molecular FormulaC15H18F2N6O
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Name[5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1ncnc(N2CCN(C(=O)c3cc(C(F)F)[nH]n3)CC2)c1C
InChIInChI=1S/C15H18F2N6O/c1-9-10(2)18-8-19-14(9)22-3-5-23(6-4-22)15(24)12-7-11(13(16)17)20-21-12/h7-8,13H,3-6H2,1-2H3,(H,20,21)
InChIKeyBXLLZQHNPLNTDJ-UHFFFAOYSA-N
XLogP1.72
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 126933338
piperazin-1-yl-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 82509447
[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 60509226
[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methanone
CID 137342675
(3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one
CID 124751741
[4-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]piperidin-1-yl]-phenylmethanone
CID 131905549
(3-fluorophenyl)-[4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 60506705
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 142220575
(3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 125170500
3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 166520449
[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 24811530
(1-cyclopentylpiperidin-3-yl)-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 72940576

Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 118774572) is [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1ncnc(N2CCN(C(=O)c3cc(C(F)F)[nH]n3)CC2)c1C.
What is the InChIKey of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is BXLLZQHNPLNTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N6O/c1-9-10(2)18-8-19-14(9)22-3-5-23(6-4-22)15(24)12-7-11(13(16)17)20-21-12/h7-8,13H,3-6H2,1-2H3,(H,20,21).
What are the key properties of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone?
[5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 336.35 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 118774572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).