[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone

C17H22N4O — CID 119400480

IUPAC[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone
SMILESCc1cc(C)n(Cc2ccc(C(=O)N3CCNCC3)cc2)n1
InChIInChI=1S/C17H22N4O/c1-13-11-14(2)21(19-13)12-15-3-5-16(6-4-15)17(22)20-9-7-18-8-10-20/h3-6,11,18H,7-10,12H2,1-2H3
InChIKeyLQUWDFYGJHDPFN-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.59
Rot. Bonds3

About [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone

[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone (PubChem CID 119400480) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone
PubChem CID119400480
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone
SMILESCc1cc(C)n(Cc2ccc(C(=O)N3CCNCC3)cc2)n1
InChIInChI=1S/C17H22N4O/c1-13-11-14(2)21(19-13)12-15-3-5-16(6-4-15)17(22)20-9-7-18-8-10-20/h3-6,11,18H,7-10,12H2,1-2H3
InChIKeyLQUWDFYGJHDPFN-UHFFFAOYSA-N
XLogP1.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 49013956
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 111105286
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxamide
CID 48981094
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 19327676
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 35323959
[(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 119409665
(4-benzylpiperidin-1-yl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 99289952
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 48981634
(3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695753
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 131935828
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538843
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 98470572

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone (CID 119400480) is [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone is Cc1cc(C)n(Cc2ccc(C(=O)N3CCNCC3)cc2)n1.
What is the InChIKey of [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is LQUWDFYGJHDPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13-11-14(2)21(19-13)12-15-3-5-16(6-4-15)17(22)20-9-7-18-8-10-20/h3-6,11,18H,7-10,12H2,1-2H3.
What are the key properties of [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone?
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 298.39 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 119400480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).