[4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone

C21H30F2N4O — CID 998531

IUPAC[4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone
SMILESCc1nn(C(F)F)c(C)c1C(=O)N1CCN(C2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C21H30F2N4O/c1-12-18(13(2)27(24-12)21(22)23)20(28)26-5-3-25(4-6-26)19-16-8-14-7-15(10-16)11-17(19)9-14/h14-17,19,21H,3-11H2,1-2H3
InChIKeyZRDHWIXGPVBTPO-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.48
Rot. Bonds3

About [4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone

[4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone (PubChem CID 998531) has the molecular formula C21H30F2N4O and a molecular weight of 392.49 g/mol. Its IUPAC name is [4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone
PubChem CID998531
Molecular FormulaC21H30F2N4O
Molecular Weight392.49 g/mol
Exact Mass392.24
IUPAC Name[4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone
SMILESCc1nn(C(F)F)c(C)c1C(=O)N1CCN(C2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C21H30F2N4O/c1-12-18(13(2)27(24-12)21(22)23)20(28)26-5-3-25(4-6-26)19-16-8-14-7-15(10-16)11-17(19)9-14/h14-17,19,21H,3-11H2,1-2H3
InChIKeyZRDHWIXGPVBTPO-UHFFFAOYSA-N
XLogP3.48
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-methyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)-1H-pyrazol-4-yl)(3-methylpiperidin-1-yl)methanone
CID 45502097
3-Cyclohexyl-1-[4-(1,3,5-trimethylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one
CID 51121756
2-Cyclohexyl-1-[4-(1,3,5-trimethylpyrazole-4-carbonyl)piperazin-1-yl]ethanone
CID 72025347
N,N,5-trimethyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 45502071
(5-methyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)-1H-pyrazol-4-yl)(pyrrolidin-1-yl)methanone
CID 45502072
[5-Methyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 45502074
N,N-diethyl-5-methyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 45502087
5-methyl-1-(1-methylpiperidin-3-yl)-N,N-dipropyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 45502088
N-butyl-N,5-dimethyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 45502089
N-cyclohexyl-N,5-dimethyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 45502090
N-butyl-N-ethyl-5-methyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 45502092
azepan-1-yl(5-methyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)-1H-pyrazol-4-yl)methanone
CID 45502094

Frequently Asked Questions

What is the IUPAC name of [4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone?
The IUPAC name of [4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone (CID 998531) is [4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone.
What is the SMILES notation for [4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone?
The canonical SMILES for [4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone is Cc1nn(C(F)F)c(C)c1C(=O)N1CCN(C2C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of [4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone?
The InChIKey is ZRDHWIXGPVBTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4O/c1-12-18(13(2)27(24-12)21(22)23)20(28)26-5-3-25(4-6-26)19-16-8-14-7-15(10-16)11-17(19)9-14/h14-17,19,21H,3-11H2,1-2H3.
What are the key properties of [4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone?
[4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone has a molecular weight of 392.49 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-adamantyl)piperazin-1-yl]-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methanone is sourced from PubChem (CID 998531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).