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

C31H27FN4O4 — CID 11963103

IUPACN-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-1-(2-methylprop-2-enyl)-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESC=C(C)Cn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIInChI=1S/C31H27FN4O4/c1-19(2)18-35-20(3)29(31(38)36(35)22-8-6-5-7-9-22)30(37)34-21-10-13-28(25(32)16-21)40-27-14-15-33-26-17-23(39-4)11-12-24(26)27/h5-17H,1,18H2,2-4H3,(H,34,37)
InChIKeyBZWHAJVPFKNIQF-UHFFFAOYSA-N
MW538.58 g/mol
LogP6.26
Rot. Bonds8

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

N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-1-(2-methylprop-2-enyl)-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 11963103) has the molecular formula C31H27FN4O4 and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-1-(2-methylprop-2-enyl)-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-1-(2-methylprop-2-enyl)-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID11963103
Molecular FormulaC31H27FN4O4
Molecular Weight538.58 g/mol
Exact Mass538.20
IUPAC NameN-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-1-(2-methylprop-2-enyl)-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESC=C(C)Cn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIInChI=1S/C31H27FN4O4/c1-19(2)18-35-20(3)29(31(38)36(35)22-8-6-5-7-9-22)30(37)34-21-10-13-28(25(32)16-21)40-27-14-15-33-26-17-23(39-4)11-12-24(26)27/h5-17H,1,18H2,2-4H3,(H,34,37)
InChIKeyBZWHAJVPFKNIQF-UHFFFAOYSA-N
XLogP6.26
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-1-(2-methylprop-2-enyl)-3-oxo-2-phenylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-1-(2-methylprop-2-enyl)-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-1-(2-methylprop-2-enyl)-3-oxo-2-phenylpyrazole-4-carboxamide (CID 11963103) is N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-1-(2-methylprop-2-enyl)-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-1-(2-methylprop-2-enyl)-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-1-(2-methylprop-2-enyl)-3-oxo-2-phenylpyrazole-4-carboxamide is C=C(C)Cn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1.
What is the InChIKey of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-1-(2-methylprop-2-enyl)-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is BZWHAJVPFKNIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O4/c1-19(2)18-35-20(3)29(31(38)36(35)22-8-6-5-7-9-22)30(37)34-21-10-13-28(25(32)16-21)40-27-14-15-33-26-17-23(39-4)11-12-24(26)27/h5-17H,1,18H2,2-4H3,(H,34,37).
What are the key properties of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-1-(2-methylprop-2-enyl)-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-1-(2-methylprop-2-enyl)-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 538.58 g/mol, XLogP of 6.26, 8 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]-5-methyl-1-(2-methylprop-2-enyl)-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 11963103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).