N-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide

C22H31N5O3 — CID 46920420

IUPACN-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)n[nH]2)CC1
InChIInChI=1S/C22H31N5O3/c1-3-5-10-23-21(28)16-26-11-13-27(14-12-26)22(29)20-15-19(24-25-20)17-6-8-18(9-7-17)30-4-2/h6-9,15H,3-5,10-14,16H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyPQFJLIBVGAHCKV-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.15
Rot. Bonds9

About N-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide

N-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide (PubChem CID 46920420) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide
PubChem CID46920420
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC NameN-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)n[nH]2)CC1
InChIInChI=1S/C22H31N5O3/c1-3-5-10-23-21(28)16-26-11-13-27(14-12-26)22(29)20-15-19(24-25-20)17-6-8-18(9-7-17)30-4-2/h6-9,15H,3-5,10-14,16H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyPQFJLIBVGAHCKV-UHFFFAOYSA-N
XLogP2.15
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20918147
(5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910902
[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 20918150
2-[4-(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-N-propylacetamide
CID 51046503
N-butyl-2-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]acetamide
CID 27741719
2-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 39457294
N-butyl-2-[4-(2,5-dimethoxybenzoyl)piperazin-1-yl]acetamide
CID 18163262
(4-ethylpiperazin-1-yl)-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 39854922
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513
N-butyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]acetamide
CID 35357599
N-butyl-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 18163310
N-butyl-2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide
CID 18163301

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide?
The IUPAC name of N-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide (CID 46920420) is N-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide is CCCCNC(=O)CN1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)n[nH]2)CC1.
What is the InChIKey of N-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide?
The InChIKey is PQFJLIBVGAHCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-3-5-10-23-21(28)16-26-11-13-27(14-12-26)22(29)20-15-19(24-25-20)17-6-8-18(9-7-17)30-4-2/h6-9,15H,3-5,10-14,16H2,1-2H3,(H,23,28)(H,24,25).
What are the key properties of N-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide?
N-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 46920420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).