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

C29H25FN4O4 — CID 58268648

IUPAC1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIInChI=1S/C29H25FN4O4/c1-4-33-18(2)27(29(36)34(33)20-8-6-5-7-9-20)28(35)32-19-10-13-26(23(30)16-19)38-25-14-15-31-24-17-21(37-3)11-12-22(24)25/h5-17H,4H2,1-3H3,(H,32,35)
InChIKeyVLSRGLWQHNMOLJ-UHFFFAOYSA-N
MW512.54 g/mol
LogP5.71
Rot. Bonds7

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

1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 58268648) has the molecular formula C29H25FN4O4 and a molecular weight of 512.54 g/mol. Its IUPAC name is 1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID58268648
Molecular FormulaC29H25FN4O4
Molecular Weight512.54 g/mol
Exact Mass512.19
IUPAC Name1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIInChI=1S/C29H25FN4O4/c1-4-33-18(2)27(29(36)34(33)20-8-6-5-7-9-20)28(35)32-19-10-13-26(23(30)16-19)38-25-14-15-31-24-17-21(37-3)11-12-22(24)25/h5-17H,4H2,1-3H3,(H,32,35)
InChIKeyVLSRGLWQHNMOLJ-UHFFFAOYSA-N
XLogP5.71
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268684
[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate
CID 59491042
[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 66669886
[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate
CID 87555556
(2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid
CID 68740265
(Z)-but-2-enedioic acid;[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-aminoacetate
CID 68741758
1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide
CID 66619500
N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide
CID 70912997
2-[2-[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87556792
but-2-enedioic acid;[1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-1-iodopropan-2-yl] 2-aminoacetate
CID 66669913
N-[2,5-difluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 72550966
[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-aminopropanoate;hydrochloride
CID 66669771

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 58268648) is 1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is CCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1.
What is the InChIKey of 1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is VLSRGLWQHNMOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4/c1-4-33-18(2)27(29(36)34(33)20-8-6-5-7-9-20)28(35)32-19-10-13-26(23(30)16-19)38-25-14-15-31-24-17-21(37-3)11-12-22(24)25/h5-17H,4H2,1-3H3,(H,32,35).
What are the key properties of 1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 512.54 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 58268648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).