N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

C21H28FN5O2 — CID 45193002

IUPACN-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
SMILESCC(C)CCN1CCNC(=O)C1CC(=O)NCc1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H28FN5O2/c1-15(2)7-9-26-10-8-23-21(29)19(26)11-20(28)24-12-16-13-25-27(14-16)18-5-3-17(22)4-6-18/h3-6,13-15,19H,7-12H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyIQYRXEZRIFZTKV-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.86
Rot. Bonds8

About N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide (PubChem CID 45193002) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
PubChem CID45193002
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC NameN-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
SMILESCC(C)CCN1CCNC(=O)C1CC(=O)NCc1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H28FN5O2/c1-15(2)7-9-26-10-8-23-21(29)19(26)11-20(28)24-12-16-13-25-27(14-16)18-5-3-17(22)4-6-18/h3-6,13-15,19H,7-12H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyIQYRXEZRIFZTKV-UHFFFAOYSA-N
XLogP1.86
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide (CID 45193002) is N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide is CC(C)CCN1CCNC(=O)C1CC(=O)NCc1cnn(-c2ccc(F)cc2)c1.
What is the InChIKey of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide?
The InChIKey is IQYRXEZRIFZTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-15(2)7-9-26-10-8-23-21(29)19(26)11-20(28)24-12-16-13-25-27(14-16)18-5-3-17(22)4-6-18/h3-6,13-15,19H,7-12H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide?
N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide has a molecular weight of 401.49 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 45193002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).