ethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate

C19H26N4O3 — CID 10133039

IUPACethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCCOc2ccc(-c3ccn[nH]3)cc2)CC1
InChIInChI=1S/C19H26N4O3/c1-2-25-19(24)23-13-11-22(12-14-23)10-3-15-26-17-6-4-16(5-7-17)18-8-9-20-21-18/h4-9H,2-3,10-15H2,1H3,(H,20,21)
InChIKeyRUNGSOACCXASPO-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.62
Rot. Bonds7

About ethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate

ethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate (PubChem CID 10133039) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate
PubChem CID10133039
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nameethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCCOc2ccc(-c3ccn[nH]3)cc2)CC1
InChIInChI=1S/C19H26N4O3/c1-2-25-19(24)23-13-11-22(12-14-23)10-3-15-26-17-6-4-16(5-7-17)18-8-9-20-21-18/h4-9H,2-3,10-15H2,1H3,(H,20,21)
InChIKeyRUNGSOACCXASPO-UHFFFAOYSA-N
XLogP2.62
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate (CID 10133039) is ethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCCOc2ccc(-c3ccn[nH]3)cc2)CC1.
What is the InChIKey of ethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate?
The InChIKey is RUNGSOACCXASPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-2-25-19(24)23-13-11-22(12-14-23)10-3-15-26-17-6-4-16(5-7-17)18-8-9-20-21-18/h4-9H,2-3,10-15H2,1H3,(H,20,21).
What are the key properties of ethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate?
ethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(1H-pyrazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 10133039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).