N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide

C25H28N4O3 — CID 25281255

IUPACN-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H28N4O3/c1-18(30)26-13-19-6-5-11-28(14-19)15-21-16-29(22-7-3-2-4-8-22)27-25(21)20-9-10-23-24(12-20)32-17-31-23/h2-4,7-10,12,16,19H,5-6,11,13-15,17H2,1H3,(H,26,30)/t19-/m0/s1
InChIKeyWEGHHFAQFURQOA-IBGZPJMESA-N
MW432.52 g/mol
LogP3.62
Rot. Bonds6

About N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide

N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide (PubChem CID 25281255) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide
PubChem CID25281255
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC NameN-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H28N4O3/c1-18(30)26-13-19-6-5-11-28(14-19)15-21-16-29(22-7-3-2-4-8-22)27-25(21)20-9-10-23-24(12-20)32-17-31-23/h2-4,7-10,12,16,19H,5-6,11,13-15,17H2,1H3,(H,26,30)/t19-/m0/s1
InChIKeyWEGHHFAQFURQOA-IBGZPJMESA-N
XLogP3.62
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S)-1-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]acetamide
CID 97085545
3-[4-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]propanamide
CID 29214560
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 26331039
1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine
CID 56713644
1-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl]piperidine-3-carboxamide
CID 112796807
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 45175342
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide
CID 50768344
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 50768331
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 50768301
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)propanamide
CID 50768256
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine
CID 42214502

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide (CID 25281255) is N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide?
The InChIKey is WEGHHFAQFURQOA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N4O3/c1-18(30)26-13-19-6-5-11-28(14-19)15-21-16-29(22-7-3-2-4-8-22)27-25(21)20-9-10-23-24(12-20)32-17-31-23/h2-4,7-10,12,16,19H,5-6,11,13-15,17H2,1H3,(H,26,30)/t19-/m0/s1.
What are the key properties of N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide?
N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide has a molecular weight of 432.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 25281255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).