2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C22H31N5O2 — CID 90507559

IUPAC2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1N1CCN(CC(=O)NCC2CCCO2)CC1
InChIInChI=1S/C22H31N5O2/c1-17-22(18(2)27(24-17)19-7-4-3-5-8-19)26-12-10-25(11-13-26)16-21(28)23-15-20-9-6-14-29-20/h3-5,7-8,20H,6,9-16H2,1-2H3,(H,23,28)
InChIKeyMKIRRVBDQWBHTC-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.91
Rot. Bonds6

About 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 90507559) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID90507559
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1N1CCN(CC(=O)NCC2CCCO2)CC1
InChIInChI=1S/C22H31N5O2/c1-17-22(18(2)27(24-17)19-7-4-3-5-8-19)26-12-10-25(11-13-26)16-21(28)23-15-20-9-6-14-29-20/h3-5,7-8,20H,6,9-16H2,1-2H3,(H,23,28)
InChIKeyMKIRRVBDQWBHTC-UHFFFAOYSA-N
XLogP1.91
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
CID 18160313
4-[[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]amino]benzamide
CID 90507570
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90507503
N-[[(2S)-oxolan-2-yl]methyl]-2-(5-oxo-4-phenyltetrazol-1-yl)acetamide
CID 9379923
1-(2,6-dimethylmorpholin-4-yl)-2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]ethanone
CID 90507580
2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 91831331
2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124852044
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 90507543
2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124756613
1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92752236
ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 90507505
2-(4-benzylsulfonylpiperazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8694091

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 90507559) is 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide is Cc1nn(-c2ccccc2)c(C)c1N1CCN(CC(=O)NCC2CCCO2)CC1.
What is the InChIKey of 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is MKIRRVBDQWBHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-17-22(18(2)27(24-17)19-7-4-3-5-8-19)26-12-10-25(11-13-26)16-21(28)23-15-20-9-6-14-29-20/h3-5,7-8,20H,6,9-16H2,1-2H3,(H,23,28).
What are the key properties of 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 397.52 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 90507559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).