N-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C16H16ClFN4O2 — CID 17095945

IUPACN-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1ncc(C2=NOC(C(=O)Nc3ccc(F)c(Cl)c3)C2)c1C
InChIInChI=1S/C16H16ClFN4O2/c1-3-22-9(2)11(8-19-22)14-7-15(24-21-14)16(23)20-10-4-5-13(18)12(17)6-10/h4-6,8,15H,3,7H2,1-2H3,(H,20,23)
InChIKeyYYYLEMBKXYJFFR-UHFFFAOYSA-N
MW350.78 g/mol
LogP3.14
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 17095945) has the molecular formula C16H16ClFN4O2 and a molecular weight of 350.78 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID17095945
Molecular FormulaC16H16ClFN4O2
Molecular Weight350.78 g/mol
Exact Mass350.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1ncc(C2=NOC(C(=O)Nc3ccc(F)c(Cl)c3)C2)c1C
InChIInChI=1S/C16H16ClFN4O2/c1-3-22-9(2)11(8-19-22)14-7-15(24-21-14)16(23)20-10-4-5-13(18)12(17)6-10/h4-6,8,15H,3,7H2,1-2H3,(H,20,23)
InChIKeyYYYLEMBKXYJFFR-UHFFFAOYSA-N
XLogP3.14
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 17095945) is N-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CCn1ncc(C2=NOC(C(=O)Nc3ccc(F)c(Cl)c3)C2)c1C.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YYYLEMBKXYJFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O2/c1-3-22-9(2)11(8-19-22)14-7-15(24-21-14)16(23)20-10-4-5-13(18)12(17)6-10/h4-6,8,15H,3,7H2,1-2H3,(H,20,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 350.78 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 17095945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).