ethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate

C18H21ClN4O4 — CID 19479138

IUPACethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccnn2COc2ccccc2Cl)CC1
InChIInChI=1S/C18H21ClN4O4/c1-2-26-18(25)22-11-9-21(10-12-22)17(24)15-7-8-20-23(15)13-27-16-6-4-3-5-14(16)19/h3-8H,2,9-13H2,1H3
InChIKeyDPPRMRMYTBPWMQ-UHFFFAOYSA-N
MW392.84 g/mol
LogP2.49
Rot. Bonds5

About ethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate (PubChem CID 19479138) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is ethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
PubChem CID19479138
Molecular FormulaC18H21ClN4O4
Molecular Weight392.84 g/mol
Exact Mass392.13
IUPAC Nameethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccnn2COc2ccccc2Cl)CC1
InChIInChI=1S/C18H21ClN4O4/c1-2-26-18(25)22-11-9-21(10-12-22)17(24)15-7-8-20-23(15)13-27-16-6-4-3-5-14(16)19/h3-8H,2,9-13H2,1H3
InChIKeyDPPRMRMYTBPWMQ-UHFFFAOYSA-N
XLogP2.49
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19479147
[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19479156
[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19479155
[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19479146
2-[(2-chlorophenoxy)methyl]-N-(4-ethoxyphenyl)pyrazole-3-carboxamide
CID 19507055
2-[(2-chlorophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19478731
ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 167801942
2-[(2-chlorophenoxy)methyl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 19507070
2-[(2-chlorophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19507277
2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide
CID 19507003
2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19507080
N-(1-adamantyl)-2-[(2-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19478724

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate (CID 19479138) is ethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccnn2COc2ccccc2Cl)CC1.
What is the InChIKey of ethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is DPPRMRMYTBPWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4/c1-2-26-18(25)22-11-9-21(10-12-22)17(24)15-7-8-20-23(15)13-27-16-6-4-3-5-14(16)19/h3-8H,2,9-13H2,1H3.
What are the key properties of ethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 392.84 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 19479138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).