3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H18FN5O3 — CID 47091988

IUPAC3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc(NC(=O)C3CC(c4cccc(F)c4)=NO3)cc2)n1
InChIInChI=1S/C21H18FN5O3/c1-23-20(28)17-9-10-27(25-17)16-7-5-15(6-8-16)24-21(29)19-12-18(26-30-19)13-3-2-4-14(22)11-13/h2-11,19H,12H2,1H3,(H,23,28)(H,24,29)
InChIKeyVNPABTIRAILSAK-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.50
Rot. Bonds5

About 3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 47091988) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID47091988
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc(NC(=O)C3CC(c4cccc(F)c4)=NO3)cc2)n1
InChIInChI=1S/C21H18FN5O3/c1-23-20(28)17-9-10-27(25-17)16-7-5-15(6-8-16)24-21(29)19-12-18(26-30-19)13-3-2-4-14(22)11-13/h2-11,19H,12H2,1H3,(H,23,28)(H,24,29)
InChIKeyVNPABTIRAILSAK-UHFFFAOYSA-N
XLogP2.50
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071663
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CID 43068886
3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427997
3-(3-fluorophenyl)-N-(2-methylimidazo[1,2-a]pyridin-6-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51132367
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43069083
(5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95234586
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071831
N-(3,4-diethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46436237
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55799770
(5S)-3-(3-fluorophenyl)-N-quinolin-6-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 52531541
N-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493493
3-(3-fluorophenyl)-N-(2-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068940

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 47091988) is 3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is CNC(=O)c1ccn(-c2ccc(NC(=O)C3CC(c4cccc(F)c4)=NO3)cc2)n1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is VNPABTIRAILSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-23-20(28)17-9-10-27(25-17)16-7-5-15(6-8-16)24-21(29)19-12-18(26-30-19)13-3-2-4-14(22)11-13/h2-11,19H,12H2,1H3,(H,23,28)(H,24,29).
What are the key properties of 3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 407.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 47091988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).