2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

C21H28ClN5O3 — CID 55581996

IUPAC2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C)CC1
InChIInChI=1S/C21H28ClN5O3/c1-16-19(14-24-27(16)18-6-3-5-17(22)13-18)21(29)26-10-8-25(9-11-26)15-20(28)23-7-4-12-30-2/h3,5-6,13-14H,4,7-12,15H2,1-2H3,(H,23,28)
InChIKeyRBLJBYMNDCKNOB-UHFFFAOYSA-N
MW433.94 g/mol
LogP1.74
Rot. Bonds8

About 2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 55581996) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is 2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID55581996
Molecular FormulaC21H28ClN5O3
Molecular Weight433.94 g/mol
Exact Mass433.19
IUPAC Name2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C)CC1
InChIInChI=1S/C21H28ClN5O3/c1-16-19(14-24-27(16)18-6-3-5-17(22)13-18)21(29)26-10-8-25(9-11-26)15-20(28)23-7-4-12-30-2/h3,5-6,13-14H,4,7-12,15H2,1-2H3,(H,23,28)
InChIKeyRBLJBYMNDCKNOB-UHFFFAOYSA-N
XLogP1.74
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78852489
2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55428969
2-[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55582276
N-(3-methoxypropyl)-2-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]acetamide
CID 55543914
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 31901098
2-[4-(2,6-dimethylquinoline-3-carbonyl)piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55466264
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958922
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 31852143
N-(3-methoxypropyl)-2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetamide
CID 8945118
2-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 30837385
N-(3-methoxypropyl)-2-[4-(4-oxo-3-phenylphthalazine-1-carbonyl)piperazin-1-yl]acetamide
CID 55427113
N-(3-methoxypropyl)-2-[4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]acetamide
CID 55581838

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (CID 55581996) is 2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1CCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C)CC1.
What is the InChIKey of 2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is RBLJBYMNDCKNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O3/c1-16-19(14-24-27(16)18-6-3-5-17(22)13-18)21(29)26-10-8-25(9-11-26)15-20(28)23-7-4-12-30-2/h3,5-6,13-14H,4,7-12,15H2,1-2H3,(H,23,28).
What are the key properties of 2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 433.94 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 55581996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).