3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

C21H23N5O2 — CID 125169083

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (PubChem CID 125169083) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
• PubChem CID: 125169083
• Molecular Formula: C21H23N5O2
• Molecular Weight: 377.45 g/mol
• Exact Mass: 377.19
• IUPAC Name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
• SMILES: Cc1n[nH]c(C)c1CCC(=O)NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1
• InChI: InChI=1S/C21H23N5O2/c1-13-17(14(2)26-25-13)7-8-19(27)24-12-16-11-15-5-3-6-18(20(15)28-16)21-22-9-4-10-23-21/h3-6,9-10,16H,7-8,11-12H2,1-2H3,(H,24,27)(H,25,26)/t16-/m0/s1
• InChIKey: UWZHYWBZRPVCOJ-INIZCTEOSA-N
• XLogP: 2.54
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.45
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?

The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (CID 125169083) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.

What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?

The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is Cc1n[nH]c(C)c1CCC(=O)NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1.

What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?

The InChIKey is UWZHYWBZRPVCOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-13-17(14(2)26-25-13)7-8-19(27)24-12-16-11-15-5-3-6-18(20(15)28-16)21-22-9-4-10-23-21/h3-6,9-10,16H,7-8,11-12H2,1-2H3,(H,24,27)(H,25,26)/t16-/m0/s1.

What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide has a molecular weight of 377.45 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is sourced from PubChem (CID 125169083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).