1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

C20H25ClN4O3 — CID 86821006

IUPAC1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESCC(C)(C)c1cc(C(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C20H25ClN4O3/c1-20(2,3)17-12-16(22-23-17)19(27)25-10-8-24(9-11-25)18(26)13-28-15-6-4-14(21)5-7-15/h4-7,12H,8-11,13H2,1-3H3,(H,22,23)
InChIKeySVYVDCWPLINECM-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.72
Rot. Bonds4

About 1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 86821006) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID86821006
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESCC(C)(C)c1cc(C(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C20H25ClN4O3/c1-20(2,3)17-12-16(22-23-17)19(27)25-10-8-24(9-11-25)18(26)13-28-15-6-4-14(21)5-7-15/h4-7,12H,8-11,13H2,1-3H3,(H,22,23)
InChIKeySVYVDCWPLINECM-UHFFFAOYSA-N
XLogP2.72
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenoxy)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 55862707
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
CID 110848778
2-(4-chlorophenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108534860
2-(4-chlorophenoxy)-1-[4-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 55887532
4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 86994233
(5-tert-butyl-1H-pyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110853153
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 108535354
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 1074737
2-(4-chlorophenoxy)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride
CID 71782661
2-(4-chlorophenoxy)-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]ethanone
CID 55862457

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 86821006) is 1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is CC(C)(C)c1cc(C(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)n[nH]1.
What is the InChIKey of 1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is SVYVDCWPLINECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-20(2,3)17-12-16(22-23-17)19(27)25-10-8-24(9-11-25)18(26)13-28-15-6-4-14(21)5-7-15/h4-7,12H,8-11,13H2,1-3H3,(H,22,23).
What are the key properties of 1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 404.90 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 86821006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).