5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide

C21H27Cl2N5O2 — CID 17026703

IUPAC5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide
SMILESCCN(CC)C(=O)c1cc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)n(C)n1
InChIInChI=1S/C21H27Cl2N5O2/c1-4-27(5-2)20(29)18-13-19(25(3)24-18)21(30)28-11-9-26(10-12-28)14-15-16(22)7-6-8-17(15)23/h6-8,13H,4-5,9-12,14H2,1-3H3
InChIKeyPTZCPJCFXUMGSJ-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.17
Rot. Bonds6

About 5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide

5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide (PubChem CID 17026703) has the molecular formula C21H27Cl2N5O2 and a molecular weight of 452.39 g/mol. Its IUPAC name is 5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide
PubChem CID17026703
Molecular FormulaC21H27Cl2N5O2
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Name5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide
SMILESCCN(CC)C(=O)c1cc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)n(C)n1
InChIInChI=1S/C21H27Cl2N5O2/c1-4-27(5-2)20(29)18-13-19(25(3)24-18)21(30)28-11-9-26(10-12-28)14-15-16(22)7-6-8-17(15)23/h6-8,13H,4-5,9-12,14H2,1-3H3
InChIKeyPTZCPJCFXUMGSJ-UHFFFAOYSA-N
XLogP3.17
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate
CID 19279430
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473143
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19478940
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone
CID 19615316
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanone
CID 19327679
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479074
(4-benzylpiperazin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 59382180
[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472896
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[1-(pyrazol-1-ylmethyl)pyrazol-3-yl]methanone
CID 19472404
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473137
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479072
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 19327676

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide?
The IUPAC name of 5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide (CID 17026703) is 5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide is CCN(CC)C(=O)c1cc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)n(C)n1.
What is the InChIKey of 5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide?
The InChIKey is PTZCPJCFXUMGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N5O2/c1-4-27(5-2)20(29)18-13-19(25(3)24-18)21(30)28-11-9-26(10-12-28)14-15-16(22)7-6-8-17(15)23/h6-8,13H,4-5,9-12,14H2,1-3H3.
What are the key properties of 5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide?
5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide has a molecular weight of 452.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 17026703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).