2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide

C25H31N5O3 — CID 68587564

IUPAC2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide
SMILESCC(C)Cc1cc(CNC(=O)CN2CCNCC2C(=O)c2ccoc2)nn1-c1ccccc1
InChIInChI=1S/C25H31N5O3/c1-18(2)12-22-13-20(28-30(22)21-6-4-3-5-7-21)14-27-24(31)16-29-10-9-26-15-23(29)25(32)19-8-11-33-17-19/h3-8,11,13,17-18,23,26H,9-10,12,14-16H2,1-2H3,(H,27,31)
InChIKeyYAIWCCXXWXODRO-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.44
Rot. Bonds9

About 2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide

2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide (PubChem CID 68587564) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide
PubChem CID68587564
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide
SMILESCC(C)Cc1cc(CNC(=O)CN2CCNCC2C(=O)c2ccoc2)nn1-c1ccccc1
InChIInChI=1S/C25H31N5O3/c1-18(2)12-22-13-20(28-30(22)21-6-4-3-5-7-21)14-27-24(31)16-29-10-9-26-15-23(29)25(32)19-8-11-33-17-19/h3-8,11,13,17-18,23,26H,9-10,12,14-16H2,1-2H3,(H,27,31)
InChIKeyYAIWCCXXWXODRO-UHFFFAOYSA-N
XLogP2.44
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide?
The IUPAC name of 2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide (CID 68587564) is 2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide?
The canonical SMILES for 2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide is CC(C)Cc1cc(CNC(=O)CN2CCNCC2C(=O)c2ccoc2)nn1-c1ccccc1.
What is the InChIKey of 2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide?
The InChIKey is YAIWCCXXWXODRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-18(2)12-22-13-20(28-30(22)21-6-4-3-5-7-21)14-27-24(31)16-29-10-9-26-15-23(29)25(32)19-8-11-33-17-19/h3-8,11,13,17-18,23,26H,9-10,12,14-16H2,1-2H3,(H,27,31).
What are the key properties of 2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide?
2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide has a molecular weight of 449.56 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide is sourced from PubChem (CID 68587564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).