2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide

C25H28ClN5O2 — CID 36521915

IUPAC2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H28ClN5O2/c1-2-27-23(32)18-29-12-14-30(15-13-29)25(33)22-17-31(16-19-6-4-3-5-7-19)28-24(22)20-8-10-21(26)11-9-20/h3-11,17H,2,12-16,18H2,1H3,(H,27,32)
InChIKeyRBOAFSUXHOCQKO-UHFFFAOYSA-N
MW465.99 g/mol
LogP3.15
Rot. Bonds7

About 2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide

2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide (PubChem CID 36521915) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide
PubChem CID36521915
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H28ClN5O2/c1-2-27-23(32)18-29-12-14-30(15-13-29)25(33)22-17-31(16-19-6-4-3-5-7-19)28-24(22)20-8-10-21(26)11-9-20/h3-11,17H,2,12-16,18H2,1H3,(H,27,32)
InChIKeyRBOAFSUXHOCQKO-UHFFFAOYSA-N
XLogP3.15
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55493749
1-benzyl-3-(4-chlorophenyl)-N-ethylpyrazole-4-carboxamide
CID 56827699
2-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 33300296
[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55849958
[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone
CID 8006130
2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
CID 98715989
1-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 134061676
[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417240
2-[4-[1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 60601188
1-benzyl-N-[2-(ethylamino)-2-oxoethyl]-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 9224501
4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]morpholine-2-carboxamide
CID 60607152
2-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperazin-1-yl]propanamide
CID 86953684

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide (CID 36521915) is 2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide?
The InChIKey is RBOAFSUXHOCQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c1-2-27-23(32)18-29-12-14-30(15-13-29)25(33)22-17-31(16-19-6-4-3-5-7-19)28-24(22)20-8-10-21(26)11-9-20/h3-11,17H,2,12-16,18H2,1H3,(H,27,32).
What are the key properties of 2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide?
2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide has a molecular weight of 465.99 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 36521915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).