2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

C20H26ClN5O3 — CID 78827736

IUPAC2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCN(C(=O)c2cnn(Cc3ccccc3Cl)c2)CC1
InChIInChI=1S/C20H26ClN5O3/c1-29-11-6-22-19(27)15-24-7-9-25(10-8-24)20(28)17-12-23-26(14-17)13-16-4-2-3-5-18(16)21/h2-5,12,14H,6-11,13,15H2,1H3,(H,22,27)
InChIKeyYFHBPUNKLRSTTA-UHFFFAOYSA-N
MW419.91 g/mol
LogP1.11
Rot. Bonds8

About 2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 78827736) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID78827736
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Name2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCN(C(=O)c2cnn(Cc3ccccc3Cl)c2)CC1
InChIInChI=1S/C20H26ClN5O3/c1-29-11-6-22-19(27)15-24-7-9-25(10-8-24)20(28)17-12-23-26(14-17)13-16-4-2-3-5-18(16)21/h2-5,12,14H,6-11,13,15H2,1H3,(H,22,27)
InChIKeyYFHBPUNKLRSTTA-UHFFFAOYSA-N
XLogP1.11
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 51.11
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

N-benzyl-2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 30458634
2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 18156929
1-[(2-chlorophenyl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazole-4-carboxamide
CID 39684663
1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671528
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55901774
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 39688452
[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 32534053
N-(2-methoxyethyl)-2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetamide
CID 8541485
N-[(2-chlorophenyl)methyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 24507244
[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 38909971
N-[1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidin-4-yl]-2-methylbenzamide
CID 39511123
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958790

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (CID 78827736) is 2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1CCN(C(=O)c2cnn(Cc3ccccc3Cl)c2)CC1.
What is the InChIKey of 2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is YFHBPUNKLRSTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-29-11-6-22-19(27)15-24-7-9-25(10-8-24)20(28)17-12-23-26(14-17)13-16-4-2-3-5-18(16)21/h2-5,12,14H,6-11,13,15H2,1H3,(H,22,27).
What are the key properties of 2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 419.91 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 78827736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).