N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C19H23FN4O2 — CID 45176535

IUPACN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1nc(C)c(CNC(=O)C2CC(Cc3cccc(F)c3)=NO2)c1C
InChIInChI=1S/C19H23FN4O2/c1-4-24-13(3)17(12(2)22-24)11-21-19(25)18-10-16(23-26-18)9-14-6-5-7-15(20)8-14/h5-8,18H,4,9-11H2,1-3H3,(H,21,25)
InChIKeyPUNKFAPAWSCCKH-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.66
Rot. Bonds6

About N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 45176535) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID45176535
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1nc(C)c(CNC(=O)C2CC(Cc3cccc(F)c3)=NO2)c1C
InChIInChI=1S/C19H23FN4O2/c1-4-24-13(3)17(12(2)22-24)11-21-19(25)18-10-16(23-26-18)9-14-6-5-7-15(20)8-14/h5-8,18H,4,9-11H2,1-3H3,(H,21,25)
InChIKeyPUNKFAPAWSCCKH-UHFFFAOYSA-N
XLogP2.66
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 45176535) is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is CCn1nc(C)c(CNC(=O)C2CC(Cc3cccc(F)c3)=NO2)c1C.
What is the InChIKey of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is PUNKFAPAWSCCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-4-24-13(3)17(12(2)22-24)11-21-19(25)18-10-16(23-26-18)9-14-6-5-7-15(20)8-14/h5-8,18H,4,9-11H2,1-3H3,(H,21,25).
What are the key properties of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 45176535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).