1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylurea

C21H30N4O2 — CID 122572597

About 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylurea

1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylurea (PubChem CID 122572597) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylurea
• PubChem CID: 122572597
• Molecular Formula: C21H30N4O2
• Molecular Weight: 370.50 g/mol
• Exact Mass: 370.24
• IUPAC Name: 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylurea
• SMILES: COc1cc2c(cc1CNC(=O)N(C)Cc1cc(C(C)(C)C)n[nH]1)CCC2
• InChI: InChI=1S/C21H30N4O2/c1-21(2,3)19-11-17(23-24-19)13-25(4)20(26)22-12-16-9-14-7-6-8-15(14)10-18(16)27-5/h9-11H,6-8,12-13H2,1-5H3,(H,22,26)(H,23,24)
• InChIKey: XFRKHOBTNPEZST-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.50
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylurea?

The IUPAC name of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylurea (CID 122572597) is 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylurea.

What is the SMILES notation for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylurea?

The canonical SMILES for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylurea is COc1cc2c(cc1CNC(=O)N(C)Cc1cc(C(C)(C)C)n[nH]1)CCC2.

What is the InChIKey of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylurea?

The InChIKey is XFRKHOBTNPEZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-21(2,3)19-11-17(23-24-19)13-25(4)20(26)22-12-16-9-14-7-6-8-15(14)10-18(16)27-5/h9-11H,6-8,12-13H2,1-5H3,(H,22,26)(H,23,24).

What are the key properties of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylurea?

1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylurea has a molecular weight of 370.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylurea is sourced from PubChem (CID 122572597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).