ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate

C19H23ClN4O4 — CID 19472906

IUPACethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccn(COc3cc(C)ccc3Cl)n2)CC1
InChIInChI=1S/C19H23ClN4O4/c1-3-27-19(26)23-10-8-22(9-11-23)18(25)16-6-7-24(21-16)13-28-17-12-14(2)4-5-15(17)20/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyNYXYEYXCCCYGBJ-UHFFFAOYSA-N
MW406.87 g/mol
LogP2.80
Rot. Bonds5

About ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate (PubChem CID 19472906) has the molecular formula C19H23ClN4O4 and a molecular weight of 406.87 g/mol. Its IUPAC name is ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
PubChem CID19472906
Molecular FormulaC19H23ClN4O4
Molecular Weight406.87 g/mol
Exact Mass406.14
IUPAC Nameethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccn(COc3cc(C)ccc3Cl)n2)CC1
InChIInChI=1S/C19H23ClN4O4/c1-3-27-19(26)23-10-8-22(9-11-23)18(25)16-6-7-24(21-16)13-28-17-12-14(2)4-5-15(17)20/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyNYXYEYXCCCYGBJ-UHFFFAOYSA-N
XLogP2.80
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19472796
1-[(2-chloro-5-methylphenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
CID 19275546
tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate
CID 95752610
[1-[(2,5-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749816
1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19275786
N-(1-adamantyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275538
1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19275792
[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749817
N-(5-chloro-2-hydroxyphenyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275548
[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19472805
[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472452
1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide
CID 4776755

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate (CID 19472906) is ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccn(COc3cc(C)ccc3Cl)n2)CC1.
What is the InChIKey of ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is NYXYEYXCCCYGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4/c1-3-27-19(26)23-10-8-22(9-11-23)18(25)16-6-7-24(21-16)13-28-17-12-14(2)4-5-15(17)20/h4-7,12H,3,8-11,13H2,1-2H3.
What are the key properties of ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 406.87 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 19472906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).