1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide

C29H28N4O3 — CID 42601313

IUPAC1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide
SMILESCOc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3ccc(C)cc3)C2)cc1
InChIInChI=1S/C29H28N4O3/c1-20-8-10-21(11-9-20)18-30-29(34)28-17-26(22-6-4-3-5-7-22)31-33(28)19-25-16-27(32-36-25)23-12-14-24(35-2)15-13-23/h3-15,17,25H,16,18-19H2,1-2H3,(H,30,34)
InChIKeyVOTQWTWFXFEJSF-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.99
Rot. Bonds8

About 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide

1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide (PubChem CID 42601313) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide
PubChem CID42601313
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide
SMILESCOc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3ccc(C)cc3)C2)cc1
InChIInChI=1S/C29H28N4O3/c1-20-8-10-21(11-9-20)18-30-29(34)28-17-26(22-6-4-3-5-7-22)31-33(28)19-25-16-27(32-36-25)23-12-14-24(35-2)15-13-23/h3-15,17,25H,16,18-19H2,1-2H3,(H,30,34)
InChIKeyVOTQWTWFXFEJSF-UHFFFAOYSA-N
XLogP4.99
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide?
The IUPAC name of 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide (CID 42601313) is 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide is COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3ccc(C)cc3)C2)cc1.
What is the InChIKey of 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide?
The InChIKey is VOTQWTWFXFEJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-20-8-10-21(11-9-20)18-30-29(34)28-17-26(22-6-4-3-5-7-22)31-33(28)19-25-16-27(32-36-25)23-12-14-24(35-2)15-13-23/h3-15,17,25H,16,18-19H2,1-2H3,(H,30,34).
What are the key properties of 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide?
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 42601313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).