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

C23H19FN4O4 — CID 3239067

IUPAC5-(1,3-benzodioxol-5-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C23H19FN4O4/c1-13-22(14(2)28(26-13)11-15-3-6-17(24)7-4-15)25-23(29)18-10-20(32-27-18)16-5-8-19-21(9-16)31-12-30-19/h3-10H,11-12H2,1-2H3,(H,25,29)
InChIKeyDGVUTVHPTQXKNM-UHFFFAOYSA-N
MW434.43 g/mol
LogP4.32
Rot. Bonds5

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

5-(1,3-benzodioxol-5-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide (PubChem CID 3239067) has the molecular formula C23H19FN4O4 and a molecular weight of 434.43 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide
PubChem CID3239067
Molecular FormulaC23H19FN4O4
Molecular Weight434.43 g/mol
Exact Mass434.14
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C23H19FN4O4/c1-13-22(14(2)28(26-13)11-15-3-6-17(24)7-4-15)25-23(29)18-10-20(32-27-18)16-5-8-19-21(9-16)31-12-30-19/h3-10H,11-12H2,1-2H3,(H,25,29)
InChIKeyDGVUTVHPTQXKNM-UHFFFAOYSA-N
XLogP4.32
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-{[5-(1,3-Benzodioxol-5-yl)isoxazol-3-yl]carbonyl}-4-phenylpiperazine
CID 3237306
N-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 57422267
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3,4-dimethoxybenzamide
CID 57945017
N-[1-(4-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(4-methoxyphenyl)isoxazole-3-carboxamide
CID 3235585
N-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(4-methoxyphenyl)isoxazole-3-carboxamide
CID 3236272
5-(1,3-benzodioxol-5-yl)-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]isoxazole-3-carboxamide
CID 3237320
5-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)isoxazole-3-carboxamide
CID 3237986
N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-5-(3-methoxyphenyl)isoxazole-3-carboxamide
CID 3238250
N-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-5-(3-methoxyphenyl)isoxazole-3-carboxamide
CID 3240170
N-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(3,4-dimethoxyphenyl)isoxazole-3-carboxamide
CID 3240435
5-(1,3-benzodioxol-5-yl)-N-[1-(4-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]isoxazole-3-carboxamide
CID 3242908
5-(1,3-benzodioxol-5-yl)-N-[1-(3,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]isoxazole-3-carboxamide
CID 3245970

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide (CID 3239067) is 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is DGVUTVHPTQXKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4/c1-13-22(14(2)28(26-13)11-15-3-6-17(24)7-4-15)25-23(29)18-10-20(32-27-18)16-5-8-19-21(9-16)31-12-30-19/h3-10H,11-12H2,1-2H3,(H,25,29).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 434.43 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3239067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).