ethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate

C17H19ClN4O3 — CID 129036557

IUPACethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(COc2c#cc(-c3ccn[nH]3)cc2Cl)CC1
InChIInChI=1S/C17H19ClN4O3/c1-2-24-17(23)22-9-7-21(8-10-22)12-25-16-4-3-13(11-14(16)18)15-5-6-19-20-15/h5-6,11H,2,7-10,12H2,1H3,(H,19,20)
InChIKeyGQKZYUOJQXGHQO-UHFFFAOYSA-N
MW362.82 g/mol
LogP2.44
Rot. Bonds5

About ethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate

ethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate (PubChem CID 129036557) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is ethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate
PubChem CID129036557
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Nameethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(COc2c#cc(-c3ccn[nH]3)cc2Cl)CC1
InChIInChI=1S/C17H19ClN4O3/c1-2-24-17(23)22-9-7-21(8-10-22)12-25-16-4-3-13(11-14(16)18)15-5-6-19-20-15/h5-6,11H,2,7-10,12H2,1H3,(H,19,20)
InChIKeyGQKZYUOJQXGHQO-UHFFFAOYSA-N
XLogP2.44
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate
CID 10132265
N'-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 117671021
N'-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 117673395
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 77090733
[3-Chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 66662525
tert-butyl N-[(1S)-1-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl]carbamate
CID 141529731
ethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate
CID 10133039
tert-butyl 4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate
CID 10133880
propan-2-yl 4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate
CID 10247827
ethyl 4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]piperazine-1-carboxylate
CID 11348074
ethyl 4-[2-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate
CID 59760158
3-(3-Chloro-4-methoxyphenyl)-1H-pyrazole
CID 70299709

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate (CID 129036557) is ethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(COc2c#cc(-c3ccn[nH]3)cc2Cl)CC1.
What is the InChIKey of ethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate?
The InChIKey is GQKZYUOJQXGHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-2-24-17(23)22-9-7-21(8-10-22)12-25-16-4-3-13(11-14(16)18)15-5-6-19-20-15/h5-6,11H,2,7-10,12H2,1H3,(H,19,20).
What are the key properties of ethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate?
ethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate has a molecular weight of 362.82 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate is sourced from PubChem (CID 129036557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).