ethyl 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate

C20H22ClFN4O3 — CID 2479559

IUPACethyl 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)CC1
InChIInChI=1S/C20H22ClFN4O3/c1-3-29-20(28)25-12-10-24(11-13-25)18(27)9-8-17-14(2)23-26(19(17)21)16-6-4-15(22)5-7-16/h4-9H,3,10-13H2,1-2H3/b9-8+
InChIKeyKZUOLEDMGFKECT-CMDGGOBGSA-N
MW420.87 g/mol
LogP3.29
Rot. Bonds4

About ethyl 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate

ethyl 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 2479559) has the molecular formula C20H22ClFN4O3 and a molecular weight of 420.87 g/mol. Its IUPAC name is ethyl 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
PubChem CID2479559
Molecular FormulaC20H22ClFN4O3
Molecular Weight420.87 g/mol
Exact Mass420.14
IUPAC Nameethyl 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)CC1
InChIInChI=1S/C20H22ClFN4O3/c1-3-29-20(28)25-12-10-24(11-13-25)18(27)9-8-17-14(2)23-26(19(17)21)16-6-4-15(22)5-7-16/h4-9H,3,10-13H2,1-2H3/b9-8+
InChIKeyKZUOLEDMGFKECT-CMDGGOBGSA-N
XLogP3.29
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate (CID 2479559) is ethyl 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)CC1.
What is the InChIKey of ethyl 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is KZUOLEDMGFKECT-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H22ClFN4O3/c1-3-29-20(28)25-12-10-24(11-13-25)18(27)9-8-17-14(2)23-26(19(17)21)16-6-4-15(22)5-7-16/h4-9H,3,10-13H2,1-2H3/b9-8+.
What are the key properties of ethyl 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate?
ethyl 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 420.87 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2479559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).