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

C33H42N6O3 — CID 142952491

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

1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]urea (PubChem CID 142952491) has the molecular formula C33H42N6O3 and a molecular weight of 570.74 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-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]urea
• PubChem CID: 142952491
• Molecular Formula: C33H42N6O3
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.33
• IUPAC Name: 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]urea
• SMILES: CC(C)N1CCC(CCNC(=O)Nc2cccc3c2C(=O)c2c(-c4ccc(OCCN5CCCC5)cc4)n[nH]c2-3)CC1
• InChI: InChI=1S/C33H42N6O3/c1-22(2)39-18-13-23(14-19-39)12-15-34-33(41)35-27-7-5-6-26-28(27)32(40)29-30(36-37-31(26)29)24-8-10-25(11-9-24)42-21-20-38-16-3-4-17-38/h5-11,22-23H,3-4,12-21H2,1-2H3,(H,36,37)(H2,34,35,41)
• InChIKey: CCIQRNMMNSNJRB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 102.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]urea?

The IUPAC name of 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]urea (CID 142952491) is 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]urea.

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-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]urea?

The canonical SMILES for 1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]urea is CC(C)N1CCC(CCNC(=O)Nc2cccc3c2C(=O)c2c(-c4ccc(OCCN5CCCC5)cc4)n[nH]c2-3)CC1.

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

The InChIKey is CCIQRNMMNSNJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O3/c1-22(2)39-18-13-23(14-19-39)12-15-34-33(41)35-27-7-5-6-26-28(27)32(40)29-30(36-37-31(26)29)24-8-10-25(11-9-24)42-21-20-38-16-3-4-17-38/h5-11,22-23H,3-4,12-21H2,1-2H3,(H,36,37)(H2,34,35,41).

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-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]urea?

1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]urea has a molecular weight of 570.74 g/mol, XLogP of 5.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]urea is sourced from PubChem (CID 142952491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).