1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone

C27H28N6O — CID 68739277

IUPAC1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(C2CN(c3cnccn3)CCN2Cc2cn(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C27H28N6O/c1-20-24(18-33(30-20)25-6-4-3-5-7-25)17-31-14-15-32(27-16-28-12-13-29-27)19-26(31)23-10-8-22(9-11-23)21(2)34/h3-13,16,18,26H,14-15,17,19H2,1-2H3
InChIKeyBJBHIEFEHBFGND-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.24
Rot. Bonds6

About 1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone

1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone (PubChem CID 68739277) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone
PubChem CID68739277
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(C2CN(c3cnccn3)CCN2Cc2cn(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C27H28N6O/c1-20-24(18-33(30-20)25-6-4-3-5-7-25)17-31-14-15-32(27-16-28-12-13-29-27)19-26(31)23-10-8-22(9-11-23)21(2)34/h3-13,16,18,26H,14-15,17,19H2,1-2H3
InChIKeyBJBHIEFEHBFGND-UHFFFAOYSA-N
XLogP4.24
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone with MolForge

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Related Compounds

1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120767925
3-[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]propan-1-ol
CID 68736731
(1-phenylpyrazol-4-yl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42024013
1-[(3-methyl-1-pyridin-4-ylpyrazol-4-yl)methyl]-2-pyridin-3-ylpiperazine
CID 120767678
1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone
CID 84617721
1-[4-[4-(ethylaminomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone
CID 84615201
4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine
CID 77091492
methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate
CID 124736233
N-methyl-N-phenyl-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18167870
(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 32646074
3-[(3S)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-3-yl]propanamide
CID 95722904
(2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124930

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone (CID 68739277) is 1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone is CC(=O)c1ccc(C2CN(c3cnccn3)CCN2Cc2cn(-c3ccccc3)nc2C)cc1.
What is the InChIKey of 1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone?
The InChIKey is BJBHIEFEHBFGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-20-24(18-33(30-20)25-6-4-3-5-7-25)17-31-14-15-32(27-16-28-12-13-29-27)19-26(31)23-10-8-22(9-11-23)21(2)34/h3-13,16,18,26H,14-15,17,19H2,1-2H3.
What are the key properties of 1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone?
1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone has a molecular weight of 452.56 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone is sourced from PubChem (CID 68739277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).