3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid

C17H14Cl2FN5O3 — CID 19506618

About 3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid

3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19506618) has the molecular formula C17H14Cl2FN5O3 and a molecular weight of 426.24 g/mol. Its IUPAC name is 3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
• PubChem CID: 19506618
• Molecular Formula: C17H14Cl2FN5O3
• Molecular Weight: 426.24 g/mol
• Exact Mass: 425.05
• IUPAC Name: 3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
• SMILES: O=C(O)CCn1ccc(C(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Cl)n1
• InChI: InChI=1S/C17H14Cl2FN5O3/c18-11-2-1-3-13(20)10(11)8-25-9-12(19)16(23-25)21-17(28)14-4-6-24(22-14)7-5-15(26)27/h1-4,6,9H,5,7-8H2,(H,26,27)(H,21,23,28)
• InChIKey: WZVUAUUIUKPHMT-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 102.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.24
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?

The IUPAC name of 3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19506618) is 3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

What is the SMILES notation for 3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?

The canonical SMILES for 3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1ccc(C(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Cl)n1.

What is the InChIKey of 3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?

The InChIKey is WZVUAUUIUKPHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN5O3/c18-11-2-1-3-13(20)10(11)8-25-9-12(19)16(23-25)21-17(28)14-4-6-24(22-14)7-5-15(26)27/h1-4,6,9H,5,7-8H2,(H,26,27)(H,21,23,28).

What are the key properties of 3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?

3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 426.24 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19506618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).