ethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate

C18H23ClN4O3 — CID 71082275

IUPACethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C)Oc2ccc(-c3ccn[nH]3)cc2Cl)CC1
InChIInChI=1S/C18H23ClN4O3/c1-3-25-18(24)23-10-8-22(9-11-23)13(2)26-17-5-4-14(12-15(17)19)16-6-7-20-21-16/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21)
InChIKeyNXHWZLSCUROUAV-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.23
Rot. Bonds5

About ethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate

ethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 71082275) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is ethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate
PubChem CID71082275
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Nameethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C)Oc2ccc(-c3ccn[nH]3)cc2Cl)CC1
InChIInChI=1S/C18H23ClN4O3/c1-3-25-18(24)23-10-8-22(9-11-23)13(2)26-17-5-4-14(12-15(17)19)16-6-7-20-21-16/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21)
InChIKeyNXHWZLSCUROUAV-UHFFFAOYSA-N
XLogP3.23
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate (CID 71082275) is ethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(C)Oc2ccc(-c3ccn[nH]3)cc2Cl)CC1.
What is the InChIKey of ethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is NXHWZLSCUROUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-3-25-18(24)23-10-8-22(9-11-23)13(2)26-17-5-4-14(12-15(17)19)16-6-7-20-21-16/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate?
ethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 378.86 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 71082275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).