N-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H20FN5O3 — CID 19493493

IUPACN-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1ccc(C(=O)Nc2cccc(NC(=O)C3CC(c4ccc(F)cc4)=NO3)c2)n1
InChIInChI=1S/C22H20FN5O3/c1-2-28-11-10-18(26-28)21(29)24-16-4-3-5-17(12-16)25-22(30)20-13-19(27-31-20)14-6-8-15(23)9-7-14/h3-12,20H,2,13H2,1H3,(H,24,29)(H,25,30)
InChIKeyATOMUTUZINCRPF-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.43
Rot. Bonds6

About N-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19493493) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is N-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19493493
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC NameN-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1ccc(C(=O)Nc2cccc(NC(=O)C3CC(c4ccc(F)cc4)=NO3)c2)n1
InChIInChI=1S/C22H20FN5O3/c1-2-28-11-10-18(26-28)21(29)24-16-4-3-5-17(12-16)25-22(30)20-13-19(27-31-20)14-6-8-15(23)9-7-14/h3-12,20H,2,13H2,1H3,(H,24,29)(H,25,30)
InChIKeyATOMUTUZINCRPF-UHFFFAOYSA-N
XLogP3.43
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-N-[3-(methoxymethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 171133353
N-(3-acetamidophenyl)-1-ethylpyrazole-3-carboxamide
CID 6470772
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493444
N-(3-fluoro-4-methylphenyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491706
N-(3-acetamidophenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068886
(5R)-3-(4-fluorophenyl)-N-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29095185
(5S)-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503706
3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47091988
(5R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7645639
(5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503703
3-(4-fluorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493563
3-(4-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493445

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19493493) is N-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CCn1ccc(C(=O)Nc2cccc(NC(=O)C3CC(c4ccc(F)cc4)=NO3)c2)n1.
What is the InChIKey of N-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is ATOMUTUZINCRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-2-28-11-10-18(26-28)21(29)24-16-4-3-5-17(12-16)25-22(30)20-13-19(27-31-20)14-6-8-15(23)9-7-14/h3-12,20H,2,13H2,1H3,(H,24,29)(H,25,30).
What are the key properties of N-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 421.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19493493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).