N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C27H23ClFN5O5 — CID 90032668

About N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 90032668) has the molecular formula C27H23ClFN5O5 and a molecular weight of 551.96 g/mol. Its IUPAC name is N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• PubChem CID: 90032668
• Molecular Formula: C27H23ClFN5O5
• Molecular Weight: 551.96 g/mol
• Exact Mass: 551.14
• IUPAC Name: N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• SMILES: CC(=O)N(C(C)=O)c1nccc(Oc2ccc(NC(=O)c3c(C)n(C)n(-c4ccccc4)c3=O)cc2F)c1Cl
• InChI: InChI=1S/C27H23ClFN5O5/c1-15-23(27(38)34(32(15)4)19-8-6-5-7-9-19)26(37)31-18-10-11-21(20(29)14-18)39-22-12-13-30-25(24(22)28)33(16(2)35)17(3)36/h5-14H,1-4H3,(H,31,37)
• InChIKey: KNMLWXIGFBCWRP-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 115.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.96
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The IUPAC name of N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 90032668) is N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

What is the SMILES notation for N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The canonical SMILES for N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is CC(=O)N(C(C)=O)c1nccc(Oc2ccc(NC(=O)c3c(C)n(C)n(-c4ccccc4)c3=O)cc2F)c1Cl.

What is the InChIKey of N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The InChIKey is KNMLWXIGFBCWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O5/c1-15-23(27(38)34(32(15)4)19-8-6-5-7-9-19)26(37)31-18-10-11-21(20(29)14-18)39-22-12-13-30-25(24(22)28)33(16(2)35)17(3)36/h5-14H,1-4H3,(H,31,37).

What are the key properties of N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 551.96 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 90032668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).