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

C25H23N5O2S — CID 42601301

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

3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide (PubChem CID 42601301) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
• PubChem CID: 42601301
• Molecular Formula: C25H23N5O2S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.16
• IUPAC Name: 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
• SMILES: Cc1ccccc1-c1cc(C(=O)NCc2cccs2)n(CC2CC(c3cccnc3)=NO2)n1
• InChI: InChI=1S/C25H23N5O2S/c1-17-6-2-3-9-21(17)23-13-24(25(31)27-15-20-8-5-11-33-20)30(28-23)16-19-12-22(29-32-19)18-7-4-10-26-14-18/h2-11,13-14,19H,12,15-16H2,1H3,(H,27,31)
• InChIKey: ZZQDKRRNCVLYQX-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?

The IUPAC name of 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide (CID 42601301) is 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?

The canonical SMILES for 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide is Cc1ccccc1-c1cc(C(=O)NCc2cccs2)n(CC2CC(c3cccnc3)=NO2)n1.

What is the InChIKey of 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?

The InChIKey is ZZQDKRRNCVLYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-17-6-2-3-9-21(17)23-13-24(25(31)27-15-20-8-5-11-33-20)30(28-23)16-19-12-22(29-32-19)18-7-4-10-26-14-18/h2-11,13-14,19H,12,15-16H2,1H3,(H,27,31).

What are the key properties of 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?

3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 42601301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).