1-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea

C17H28N4O3 — CID 124849739

About 1-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea

1-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea (PubChem CID 124849739) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea.

Molecular Properties

• Compound Name: 1-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
• PubChem CID: 124849739
• Molecular Formula: C17H28N4O3
• Molecular Weight: 336.44 g/mol
• Exact Mass: 336.22
• IUPAC Name: 1-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
• SMILES: C[C@@H](CNC(=O)N[C@H]1CCCc2nn(C)cc21)CC1(C)OCCO1
• InChI: InChI=1S/C17H28N4O3/c1-12(9-17(2)23-7-8-24-17)10-18-16(22)19-14-5-4-6-15-13(14)11-21(3)20-15/h11-12,14H,4-10H2,1-3H3,(H2,18,19,22)/t12-,14+/m1/s1
• InChIKey: PHPZKNVMCOLHLB-OCCSQVGLSA-N
• XLogP: 1.89
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.44
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea?

The IUPAC name of 1-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea (CID 124849739) is 1-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea.

What is the SMILES notation for 1-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea?

The canonical SMILES for 1-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea is C[C@@H](CNC(=O)N[C@H]1CCCc2nn(C)cc21)CC1(C)OCCO1.

What is the InChIKey of 1-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea?

The InChIKey is PHPZKNVMCOLHLB-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-12(9-17(2)23-7-8-24-17)10-18-16(22)19-14-5-4-6-15-13(14)11-21(3)20-15/h11-12,14H,4-10H2,1-3H3,(H2,18,19,22)/t12-,14+/m1/s1.

What are the key properties of 1-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea?

1-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea has a molecular weight of 336.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea is sourced from PubChem (CID 124849739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).