N-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C30H31FN8O3 — CID 126842931

About N-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 126842931) has the molecular formula C30H31FN8O3 and a molecular weight of 570.63 g/mol. Its IUPAC name is N-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• PubChem CID: 126842931
• Molecular Formula: C30H31FN8O3
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.25
• IUPAC Name: N-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(Oc3ccnc(-c4nncn4CCCN(C)C)c3)c(F)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C30H31FN8O3/c1-20-27(30(41)39(37(20)4)22-9-6-5-7-10-22)29(40)34-21-11-12-26(24(31)17-21)42-23-13-14-32-25(18-23)28-35-33-19-38(28)16-8-15-36(2)3/h5-7,9-14,17-19H,8,15-16H2,1-4H3,(H,34,40)
• InChIKey: NKANTOLWUPJONB-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 112.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 126842931) is N-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

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

The canonical SMILES for N-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ccnc(-c4nncn4CCCN(C)C)c3)c(F)c2)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is NKANTOLWUPJONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O3/c1-20-27(30(41)39(37(20)4)22-9-6-5-7-10-22)29(40)34-21-11-12-26(24(31)17-21)42-23-13-14-32-25(18-23)28-35-33-19-38(28)16-8-15-36(2)3/h5-7,9-14,17-19H,8,15-16H2,1-4H3,(H,34,40).

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

N-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 570.63 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 126842931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).