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

C26H24N4O3S — CID 42601314

IUPAC1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3cccs3)C2)cc1
InChIInChI=1S/C26H24N4O3S/c1-32-20-11-9-19(10-12-20)24-14-21(33-29-24)17-30-25(26(31)27-16-22-8-5-13-34-22)15-23(28-30)18-6-3-2-4-7-18/h2-13,15,21H,14,16-17H2,1H3,(H,27,31)
InChIKeyLWHNIYCWPZVERH-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.74
Rot. Bonds8

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

1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide (PubChem CID 42601314) 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]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
PubChem CID42601314
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3cccs3)C2)cc1
InChIInChI=1S/C26H24N4O3S/c1-32-20-11-9-19(10-12-20)24-14-21(33-29-24)17-30-25(26(31)27-16-22-8-5-13-34-22)15-23(28-30)18-6-3-2-4-7-18/h2-13,15,21H,14,16-17H2,1H3,(H,27,31)
InChIKeyLWHNIYCWPZVERH-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]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide (CID 42601314) is 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide is COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3cccs3)C2)cc1.
What is the InChIKey of 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is LWHNIYCWPZVERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-32-20-11-9-19(10-12-20)24-14-21(33-29-24)17-30-25(26(31)27-16-22-8-5-13-34-22)15-23(28-30)18-6-3-2-4-7-18/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]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-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]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 42601314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).