N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C28H23FN4O4 — CID 24901691

IUPACN-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCOc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIInChI=1S/C28H23FN4O4/c1-17-26(28(35)33(32(17)2)19-7-5-4-6-8-19)27(34)31-18-9-12-25(22(29)15-18)37-24-13-14-30-23-16-20(36-3)10-11-21(23)24/h4-16H,1-3H3,(H,31,34)
InChIKeyMINABFBKQMEGEQ-UHFFFAOYSA-N
MW498.51 g/mol
LogP5.22
Rot. Bonds6

About N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 24901691) has the molecular formula C28H23FN4O4 and a molecular weight of 498.51 g/mol. Its IUPAC name is N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID24901691
Molecular FormulaC28H23FN4O4
Molecular Weight498.51 g/mol
Exact Mass498.17
IUPAC NameN-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCOc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIInChI=1S/C28H23FN4O4/c1-17-26(28(35)33(32(17)2)19-7-5-4-6-8-19)27(34)31-18-9-12-25(22(29)15-18)37-24-13-14-30-23-16-20(36-3)10-11-21(23)24/h4-16H,1-3H3,(H,31,34)
InChIKeyMINABFBKQMEGEQ-UHFFFAOYSA-N
XLogP5.22
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 24901691) is N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1.
What is the InChIKey of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is MINABFBKQMEGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O4/c1-17-26(28(35)33(32(17)2)19-7-5-4-6-8-19)27(34)31-18-9-12-25(22(29)15-18)37-24-13-14-30-23-16-20(36-3)10-11-21(23)24/h4-16H,1-3H3,(H,31,34).
What are the key properties of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 24901691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).