[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C19H18ClFN4O4 — CID 16529390

IUPAC[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C19H18ClFN4O4/c1-10(2)25-14(7-8-22-25)23-15(26)9-28-19(27)16-11(3)29-24-18(16)17-12(20)5-4-6-13(17)21/h4-8,10H,9H2,1-3H3,(H,23,26)
InChIKeyQCVCCTSVSSEWAC-UHFFFAOYSA-N
MW420.83 g/mol
LogP4.02
Rot. Bonds6

About [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 16529390) has the molecular formula C19H18ClFN4O4 and a molecular weight of 420.83 g/mol. Its IUPAC name is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID16529390
Molecular FormulaC19H18ClFN4O4
Molecular Weight420.83 g/mol
Exact Mass420.10
IUPAC Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C19H18ClFN4O4/c1-10(2)25-14(7-8-22-25)23-15(26)9-28-19(27)16-11(3)29-24-18(16)17-12(20)5-4-6-13(17)21/h4-8,10H,9H2,1-3H3,(H,23,26)
InChIKeyQCVCCTSVSSEWAC-UHFFFAOYSA-N
XLogP4.02
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 16529390) is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1ccnn1C(C)C.
What is the InChIKey of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is QCVCCTSVSSEWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O4/c1-10(2)25-14(7-8-22-25)23-15(26)9-28-19(27)16-11(3)29-24-18(16)17-12(20)5-4-6-13(17)21/h4-8,10H,9H2,1-3H3,(H,23,26).
What are the key properties of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 420.83 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 16529390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).