4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid

C23H19ClF2N4O5 — CID 170305206

About 4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid

4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid (PubChem CID 170305206) has the molecular formula C23H19ClF2N4O5 and a molecular weight of 504.88 g/mol. Its IUPAC name is 4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid
• PubChem CID: 170305206
• Molecular Formula: C23H19ClF2N4O5
• Molecular Weight: 504.88 g/mol
• Exact Mass: 504.10
• IUPAC Name: 4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid
• SMILES: O=C(NC1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21)OCCc1cnn(C(=O)O)c1
• InChI: InChI=1S/C23H19ClF2N4O5/c24-16-9-13(1-4-17(16)25)28-21(31)15-2-5-18(26)20-14(15)3-6-19(20)29-22(32)35-8-7-12-10-27-30(11-12)23(33)34/h1-2,4-5,9-11,19H,3,6-8H2,(H,28,31)(H,29,32)(H,33,34)
• InChIKey: ZCUJPISBMDVTLP-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 122.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.88
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid?

The IUPAC name of 4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid (CID 170305206) is 4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid.

What is the SMILES notation for 4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid?

The canonical SMILES for 4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid is O=C(NC1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21)OCCc1cnn(C(=O)O)c1.

What is the InChIKey of 4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid?

The InChIKey is ZCUJPISBMDVTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O5/c24-16-9-13(1-4-17(16)25)28-21(31)15-2-5-18(26)20-14(15)3-6-19(20)29-22(32)35-8-7-12-10-27-30(11-12)23(33)34/h1-2,4-5,9-11,19H,3,6-8H2,(H,28,31)(H,29,32)(H,33,34).

What are the key properties of 4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid?

4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid has a molecular weight of 504.88 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid is sourced from PubChem (CID 170305206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).