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

C22H18N4O4 — CID 3237320

IUPAC5-(1,3-benzodioxol-5-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)on3)n2)cc1
InChIInChI=1S/C22H18N4O4/c1-14-2-4-15(5-3-14)12-26-9-8-21(24-26)23-22(27)17-11-19(30-25-17)16-6-7-18-20(10-16)29-13-28-18/h2-11H,12-13H2,1H3,(H,23,24,27)
InChIKeyKMABYDPCUMVSII-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.88
Rot. Bonds5

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

5-(1,3-benzodioxol-5-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 3237320) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID3237320
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)on3)n2)cc1
InChIInChI=1S/C22H18N4O4/c1-14-2-4-15(5-3-14)12-26-9-8-21(24-26)23-22(27)17-11-19(30-25-17)16-6-7-18-20(10-16)29-13-28-18/h2-11H,12-13H2,1H3,(H,23,24,27)
InChIKeyKMABYDPCUMVSII-UHFFFAOYSA-N
XLogP3.88
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 57422267
N-[1-[(4-chlorophenyl)methyl]-5-methyl-3-pyrazolyl]-5-(3,4-dimethoxyphenyl)-3-isoxazolecarboxamide
CID 3237184
5-(1,3-benzodioxol-5-yl)-N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]isoxazole-3-carboxamide
CID 3239067
5-(1,3-benzodioxol-5-yl)-N-[1-(4-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]isoxazole-3-carboxamide
CID 3242908
5-(2-furyl)-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]isoxazole-3-carboxamide
CID 3243785
5-(1,3-benzodioxol-5-yl)-N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)isoxazole-3-carboxamide
CID 3243917
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxamide
CID 57422326
[5-(3,4-dimethoxyphenyl)isoxazol-3-yl]-N-{3,5-dimethyl-1-[(4-methylphenyl)meth yl]pyrazol-4-yl}carboxamide
CID 15988826
5-(1,3-benzodioxol-5-yl)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)isoxazole-3-carboxamide
CID 3239065
5-(3,4-dimethoxyphenyl)-N-[1-[(2-methylphenyl)methyl]-4-pyrazolyl]-3-isoxazolecarboxamide
CID 3239116
7-methoxy-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]-4,5-dihydronaphtho[2,1-d]isoxazole-3-carboxamide
CID 3240939
5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazol-4-yl]isoxazole-3-carboxamide
CID 3245283

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide (CID 3237320) is 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide is Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)on3)n2)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is KMABYDPCUMVSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-14-2-4-15(5-3-14)12-26-9-8-21(24-26)23-22(27)17-11-19(30-25-17)16-6-7-18-20(10-16)29-13-28-18/h2-11H,12-13H2,1H3,(H,23,24,27).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 402.41 g/mol, XLogP of 3.88, 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-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3237320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).