1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)urea;dihydrochloride

C30H39Cl2N7O3 — CID 162307756

About 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)urea;dihydrochloride

1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)urea;dihydrochloride (PubChem CID 162307756) has the molecular formula C30H39Cl2N7O3 and a molecular weight of 616.59 g/mol. Its IUPAC name is 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)urea;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)urea;dihydrochloride
• PubChem CID: 162307756
• Molecular Formula: C30H39Cl2N7O3
• Molecular Weight: 616.59 g/mol
• Exact Mass: 615.25
• IUPAC Name: 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)urea;dihydrochloride
• SMILES: CC(C)N1CCN(NC(=O)Nc2cccc3c2C(=O)c2c(-c4ccc(OCCN5CCCC5)cc4)n[nH]c2-3)CC1.Cl.Cl
• InChI: InChI=1S/C30H37N7O3.2ClH/c1-20(2)36-14-16-37(17-15-36)34-30(39)31-24-7-5-6-23-25(24)29(38)26-27(32-33-28(23)26)21-8-10-22(11-9-21)40-19-18-35-12-3-4-13-35;;/h5-11,20H,3-4,12-19H2,1-2H3,(H,32,33)(H2,31,34,39);2*1H
• InChIKey: QRMVHXKMTCGXLW-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 105.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.59
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)urea;dihydrochloride?

The IUPAC name of 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)urea;dihydrochloride (CID 162307756) is 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)urea;dihydrochloride.

What is the SMILES notation for 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)urea;dihydrochloride?

The canonical SMILES for 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)urea;dihydrochloride is CC(C)N1CCN(NC(=O)Nc2cccc3c2C(=O)c2c(-c4ccc(OCCN5CCCC5)cc4)n[nH]c2-3)CC1.Cl.Cl.

What is the InChIKey of 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)urea;dihydrochloride?

The InChIKey is QRMVHXKMTCGXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3.2ClH/c1-20(2)36-14-16-37(17-15-36)34-30(39)31-24-7-5-6-23-25(24)29(38)26-27(32-33-28(23)26)21-8-10-22(11-9-21)40-19-18-35-12-3-4-13-35;;/h5-11,20H,3-4,12-19H2,1-2H3,(H,32,33)(H2,31,34,39);2*1H.

What are the key properties of 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)urea;dihydrochloride?

1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)urea;dihydrochloride has a molecular weight of 616.59 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)urea;dihydrochloride is sourced from PubChem (CID 162307756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).