1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate

C19H24FN3O4 — CID 129023433

IUPAC1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate
SMILESCCOC(=O)C(C)C(=O)OCNc1cc(C(C)C)nn1-c1ccc(F)cc1
InChIInChI=1S/C19H24FN3O4/c1-5-26-18(24)13(4)19(25)27-11-21-17-10-16(12(2)3)22-23(17)15-8-6-14(20)7-9-15/h6-10,12-13,21H,5,11H2,1-4H3
InChIKeyQWASUAHJYYBLJO-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.25
Rot. Bonds8

About 1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate

1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate (PubChem CID 129023433) has the molecular formula C19H24FN3O4 and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate
PubChem CID129023433
Molecular FormulaC19H24FN3O4
Molecular Weight377.42 g/mol
Exact Mass377.18
IUPAC Name1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate
SMILESCCOC(=O)C(C)C(=O)OCNc1cc(C(C)C)nn1-c1ccc(F)cc1
InChIInChI=1S/C19H24FN3O4/c1-5-26-18(24)13(4)19(25)27-11-21-17-10-16(12(2)3)22-23(17)15-8-6-14(20)7-9-15/h6-10,12-13,21H,5,11H2,1-4H3
InChIKeyQWASUAHJYYBLJO-UHFFFAOYSA-N
XLogP3.25
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate (CID 129023433) is 1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate is CCOC(=O)C(C)C(=O)OCNc1cc(C(C)C)nn1-c1ccc(F)cc1.
What is the InChIKey of 1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate?
The InChIKey is QWASUAHJYYBLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O4/c1-5-26-18(24)13(4)19(25)27-11-21-17-10-16(12(2)3)22-23(17)15-8-6-14(20)7-9-15/h6-10,12-13,21H,5,11H2,1-4H3.
What are the key properties of 1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate?
1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate has a molecular weight of 377.42 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[[[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]amino]methyl] 2-methylpropanedioate is sourced from PubChem (CID 129023433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).