4-amino-3-cyano-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxamide

C25H20FN5O4S — CID 23646166

IUPAC4-amino-3-cyano-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C#N)c(N)c2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)cc1
InChIInChI=1S/C25H20FN5O4S/c1-35-17-10-8-16(9-11-17)31-24(23(28)21(14-27)30-31)25(32)29-20-12-7-15(13-19(20)26)18-5-3-4-6-22(18)36(2,33)34/h3-13H,28H2,1-2H3,(H,29,32)
InChIKeyYEICLSYLHFPMDT-UHFFFAOYSA-N
MW505.53 g/mol
LogP3.80
Rot. Bonds6

About 4-amino-3-cyano-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxamide

4-amino-3-cyano-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxamide (PubChem CID 23646166) has the molecular formula C25H20FN5O4S and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-amino-3-cyano-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-cyano-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxamide
PubChem CID23646166
Molecular FormulaC25H20FN5O4S
Molecular Weight505.53 g/mol
Exact Mass505.12
IUPAC Name4-amino-3-cyano-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C#N)c(N)c2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)cc1
InChIInChI=1S/C25H20FN5O4S/c1-35-17-10-8-16(9-11-17)31-24(23(28)21(14-27)30-31)25(32)29-20-12-7-15(13-19(20)26)18-5-3-4-6-22(18)36(2,33)34/h3-13H,28H2,1-2H3,(H,29,32)
InChIKeyYEICLSYLHFPMDT-UHFFFAOYSA-N
XLogP3.80
TPSA140.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-cyano-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxamide?
The IUPAC name of 4-amino-3-cyano-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxamide (CID 23646166) is 4-amino-3-cyano-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-cyano-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-amino-3-cyano-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxamide is COc1ccc(-n2nc(C#N)c(N)c2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)cc1.
What is the InChIKey of 4-amino-3-cyano-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxamide?
The InChIKey is YEICLSYLHFPMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O4S/c1-35-17-10-8-16(9-11-17)31-24(23(28)21(14-27)30-31)25(32)29-20-12-7-15(13-19(20)26)18-5-3-4-6-22(18)36(2,33)34/h3-13H,28H2,1-2H3,(H,29,32).
What are the key properties of 4-amino-3-cyano-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxamide?
4-amino-3-cyano-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-cyano-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).