ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate

C19H22Cl2N4O3 — CID 19279430

IUPACethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)nn1C
InChIInChI=1S/C19H22Cl2N4O3/c1-3-28-19(27)17-11-16(22-23(17)2)18(26)25-9-7-24(8-10-25)12-13-14(20)5-4-6-15(13)21/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyXGHMFQGRHPJXSE-UHFFFAOYSA-N
MW425.32 g/mol
LogP2.86
Rot. Bonds5

About ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate (PubChem CID 19279430) has the molecular formula C19H22Cl2N4O3 and a molecular weight of 425.32 g/mol. Its IUPAC name is ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate
PubChem CID19279430
Molecular FormulaC19H22Cl2N4O3
Molecular Weight425.32 g/mol
Exact Mass424.11
IUPAC Nameethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)nn1C
InChIInChI=1S/C19H22Cl2N4O3/c1-3-28-19(27)17-11-16(22-23(17)2)18(26)25-9-7-24(8-10-25)12-13-14(20)5-4-6-15(13)21/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyXGHMFQGRHPJXSE-UHFFFAOYSA-N
XLogP2.86
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide
CID 17026703
ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate
CID 19279432
[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-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanone
CID 19327679
[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472896
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473137
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone
CID 19615316
[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472452
tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate
CID 168882269
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[1-(pyrazol-1-ylmethyl)pyrazol-3-yl]methanone
CID 19472404
[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 ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate (CID 19279430) is ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)nn1C.
What is the InChIKey of ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is XGHMFQGRHPJXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O3/c1-3-28-19(27)17-11-16(22-23(17)2)18(26)25-9-7-24(8-10-25)12-13-14(20)5-4-6-15(13)21/h4-6,11H,3,7-10,12H2,1-2H3.
What are the key properties of ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 425.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 19279430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).