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

C17H19FN4O2 — CID 125163116

IUPAC(5S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1cc(CNC(=O)[C@@H]2CC(Cc3ccc(F)cc3)=NO2)cn1
InChIInChI=1S/C17H19FN4O2/c1-2-22-11-13(10-20-22)9-19-17(23)16-8-15(21-24-16)7-12-3-5-14(18)6-4-12/h3-6,10-11,16H,2,7-9H2,1H3,(H,19,23)/t16-/m0/s1
InChIKeyWFWKKSAIRSQNRJ-INIZCTEOSA-N
MW330.36 g/mol
LogP2.05
Rot. Bonds6

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

(5S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 125163116) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is (5S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID125163116
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name(5S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1cc(CNC(=O)[C@@H]2CC(Cc3ccc(F)cc3)=NO2)cn1
InChIInChI=1S/C17H19FN4O2/c1-2-22-11-13(10-20-22)9-19-17(23)16-8-15(21-24-16)7-12-3-5-14(18)6-4-12/h3-6,10-11,16H,2,7-9H2,1H3,(H,19,23)/t16-/m0/s1
InChIKeyWFWKKSAIRSQNRJ-INIZCTEOSA-N
XLogP2.05
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-bromophenyl)-N-(1-propyl-1H-pyrazol-4-yl)-4,5-dihydro-5-isoxazolecarboxamide
CID 2962251
3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 5307998
N-benzyl-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4,5-dihydroisoxazole-5-carboxamide
CID 3241275
3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-4,5-dihydroisoxazole-5-carboxamide
CID 3242359
3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 5307827
3-(1-ethyl-5-methylpyrazol-4-yl)-N-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 9550707
N-[[(5R)-3-(3-fluoro-4-pyrazol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 10924643
3-(1-methylpyrazol-4-yl)-N-(1-phenylcyclopentyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46954587
N-[1-(3-fluorophenyl)cyclopentyl]-3-(1-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46963773
N-[1-(2-fluorophenyl)cyclopentyl]-3-(1-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46963792
5-methyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 46963921
3-(1-ethyl-3-methylpyrazol-4-yl)-N-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 6623120

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 125163116) is (5S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is CCn1cc(CNC(=O)[C@@H]2CC(Cc3ccc(F)cc3)=NO2)cn1.
What is the InChIKey of (5S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is WFWKKSAIRSQNRJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-2-22-11-13(10-20-22)9-19-17(23)16-8-15(21-24-16)7-12-3-5-14(18)6-4-12/h3-6,10-11,16H,2,7-9H2,1H3,(H,19,23)/t16-/m0/s1.
What are the key properties of (5S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 330.36 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 125163116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).