[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone

C23H28N6O — CID 131935828

IUPAC[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCc1cc(N2CCN(C(=O)c3ccc(Cn4nc(C)cc4C)cc3)CC2)ncn1
InChIInChI=1S/C23H28N6O/c1-4-21-14-22(25-16-24-21)27-9-11-28(12-10-27)23(30)20-7-5-19(6-8-20)15-29-18(3)13-17(2)26-29/h5-8,13-14,16H,4,9-12,15H2,1-3H3
InChIKeyZEFLAUNJKJCUEY-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.86
Rot. Bonds5

About [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone

[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 131935828) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID131935828
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCc1cc(N2CCN(C(=O)c3ccc(Cn4nc(C)cc4C)cc3)CC2)ncn1
InChIInChI=1S/C23H28N6O/c1-4-21-14-22(25-16-24-21)27-9-11-28(12-10-27)23(30)20-7-5-19(6-8-20)15-29-18(3)13-17(2)26-29/h5-8,13-14,16H,4,9-12,15H2,1-3H3
InChIKeyZEFLAUNJKJCUEY-UHFFFAOYSA-N
XLogP2.86
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 48981634
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone
CID 119400480
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 111105286
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 35323959
(4-ethylphenyl)-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50841152
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-ethylphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56699638
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 56922533
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 50946256
[(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 119409665

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 131935828) is [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone is CCc1cc(N2CCN(C(=O)c3ccc(Cn4nc(C)cc4C)cc3)CC2)ncn1.
What is the InChIKey of [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is ZEFLAUNJKJCUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-4-21-14-22(25-16-24-21)27-9-11-28(12-10-27)23(30)20-7-5-19(6-8-20)15-29-18(3)13-17(2)26-29/h5-8,13-14,16H,4,9-12,15H2,1-3H3.
What are the key properties of [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone?
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 404.52 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 131935828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).