1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide

C26H24N4O3S — CID 24980541

IUPAC1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide
SMILESCOc1ccc(C2=NOC(Cn3nc(C(=O)NCc4cccs4)cc3-c3ccccc3)C2)cc1
InChIInChI=1S/C26H24N4O3S/c1-32-20-11-9-18(10-12-20)23-14-21(33-29-23)17-30-25(19-6-3-2-4-7-19)15-24(28-30)26(31)27-16-22-8-5-13-34-22/h2-13,15,21H,14,16-17H2,1H3,(H,27,31)
InChIKeySXEMMHUITSSCBJ-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.74
Rot. Bonds8

About 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide

1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide (PubChem CID 24980541) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide
PubChem CID24980541
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide
SMILESCOc1ccc(C2=NOC(Cn3nc(C(=O)NCc4cccs4)cc3-c3ccccc3)C2)cc1
InChIInChI=1S/C26H24N4O3S/c1-32-20-11-9-18(10-12-20)23-14-21(33-29-23)17-30-25(19-6-3-2-4-7-19)15-24(28-30)26(31)27-16-22-8-5-13-34-22/h2-13,15,21H,14,16-17H2,1H3,(H,27,31)
InChIKeySXEMMHUITSSCBJ-UHFFFAOYSA-N
XLogP4.74
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide (CID 24980541) is 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide is COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4cccs4)cc3-c3ccccc3)C2)cc1.
What is the InChIKey of 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is SXEMMHUITSSCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-32-20-11-9-18(10-12-20)23-14-21(33-29-23)17-30-25(19-6-3-2-4-7-19)15-24(28-30)26(31)27-16-22-8-5-13-34-22/h2-13,15,21H,14,16-17H2,1H3,(H,27,31).
What are the key properties of 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide?
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 24980541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).