3-(4-fluorophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-5-carboxamide

C20H22FN5O4 — CID 17096063

IUPAC3-(4-fluorophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-5-carboxamide
SMILESCOCCNC(=O)Cn1nc(C)c(NC(=O)c2cc(-c3ccc(F)cc3)no2)c1C
InChIInChI=1S/C20H22FN5O4/c1-12-19(13(2)26(24-12)11-18(27)22-8-9-29-3)23-20(28)17-10-16(25-30-17)14-4-6-15(21)7-5-14/h4-7,10H,8-9,11H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyPXSGGLWNVYFUFT-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.31
Rot. Bonds8

About 3-(4-fluorophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-5-carboxamide

3-(4-fluorophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-5-carboxamide (PubChem CID 17096063) has the molecular formula C20H22FN5O4 and a molecular weight of 415.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-5-carboxamide
PubChem CID17096063
Molecular FormulaC20H22FN5O4
Molecular Weight415.43 g/mol
Exact Mass415.17
IUPAC Name3-(4-fluorophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-5-carboxamide
SMILESCOCCNC(=O)Cn1nc(C)c(NC(=O)c2cc(-c3ccc(F)cc3)no2)c1C
InChIInChI=1S/C20H22FN5O4/c1-12-19(13(2)26(24-12)11-18(27)22-8-9-29-3)23-20(28)17-10-16(25-30-17)14-4-6-15(21)7-5-14/h4-7,10H,8-9,11H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyPXSGGLWNVYFUFT-UHFFFAOYSA-N
XLogP2.31
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 57422266
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-phenylpropanamide
CID 57944900
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-phenylbutanamide
CID 57944991
US10889564, Example 49
CID 129104676
US10889564, Example 14
CID 129104702
US10889564, Example 8
CID 129104745
5-Phenyl-isoxazole-3-carboxylic acid (1-isopropyl-1H-pyrazol-4-yl)-amide
CID 1093761
N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide
CID 3243280
N-[3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazol-4-yl]-3-methyl-5-isoxazolecarboxamide
CID 9550989
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 9550990
N-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-5-isobutylisoxazole-3-carboxamide
CID 15988813
N-(cyclopropylmethyl)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxamide
CID 24980474

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-5-carboxamide (CID 17096063) is 3-(4-fluorophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-5-carboxamide is COCCNC(=O)Cn1nc(C)c(NC(=O)c2cc(-c3ccc(F)cc3)no2)c1C.
What is the InChIKey of 3-(4-fluorophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is PXSGGLWNVYFUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4/c1-12-19(13(2)26(24-12)11-18(27)22-8-9-29-3)23-20(28)17-10-16(25-30-17)14-4-6-15(21)7-5-14/h4-7,10H,8-9,11H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of 3-(4-fluorophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-5-carboxamide?
3-(4-fluorophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 415.43 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 17096063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).