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

C18H23ClN4O3 — CID 59760158

IUPACethyl 4-[2-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCOc2ccc(-c3ccn[nH]3)cc2Cl)CC1
InChIInChI=1S/C18H23ClN4O3/c1-2-25-18(24)23-9-7-22(8-10-23)11-12-26-17-4-3-14(13-15(17)19)16-5-6-20-21-16/h3-6,13H,2,7-12H2,1H3,(H,20,21)
InChIKeyKQCYJEWETOMTPA-UHFFFAOYSA-N
MW378.86 g/mol
LogP2.88
Rot. Bonds6

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

ethyl 4-[2-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 59760158) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is ethyl 4-[2-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate
PubChem CID59760158
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Nameethyl 4-[2-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCOc2ccc(-c3ccn[nH]3)cc2Cl)CC1
InChIInChI=1S/C18H23ClN4O3/c1-2-25-18(24)23-9-7-22(8-10-23)11-12-26-17-4-3-14(13-15(17)19)16-5-6-20-21-16/h3-6,13H,2,7-12H2,1H3,(H,20,21)
InChIKeyKQCYJEWETOMTPA-UHFFFAOYSA-N
XLogP2.88
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate (CID 59760158) is ethyl 4-[2-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCOc2ccc(-c3ccn[nH]3)cc2Cl)CC1.
What is the InChIKey of ethyl 4-[2-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is KQCYJEWETOMTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-2-25-18(24)23-9-7-22(8-10-23)11-12-26-17-4-3-14(13-15(17)19)16-5-6-20-21-16/h3-6,13H,2,7-12H2,1H3,(H,20,21).
What are the key properties of ethyl 4-[2-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 378.86 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 59760158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).