1-(4-amino-2-fluorobut-2-enyl)-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide

C20H27ClFN5O3S — CID 135318423

IUPAC1-(4-amino-2-fluorobut-2-enyl)-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide
SMILESCc1nn(CC(F)=CCN)c(C(=O)N(C)C)c1Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C20H27ClFN5O3S/c1-13-16(10-14-6-7-18(17(21)11-14)31(29,30)26(4)5)19(20(28)25(2)3)27(24-13)12-15(22)8-9-23/h6-8,11H,9-10,12,23H2,1-5H3
InChIKeyBPXBBVBQZYBSCC-UHFFFAOYSA-N
MW471.99 g/mol
LogP2.20
Rot. Bonds8

About 1-(4-amino-2-fluorobut-2-enyl)-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide

1-(4-amino-2-fluorobut-2-enyl)-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide (PubChem CID 135318423) has the molecular formula C20H27ClFN5O3S and a molecular weight of 471.99 g/mol. Its IUPAC name is 1-(4-amino-2-fluorobut-2-enyl)-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-amino-2-fluorobut-2-enyl)-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide
PubChem CID135318423
Molecular FormulaC20H27ClFN5O3S
Molecular Weight471.99 g/mol
Exact Mass471.15
IUPAC Name1-(4-amino-2-fluorobut-2-enyl)-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide
SMILESCc1nn(CC(F)=CCN)c(C(=O)N(C)C)c1Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C20H27ClFN5O3S/c1-13-16(10-14-6-7-18(17(21)11-14)31(29,30)26(4)5)19(20(28)25(2)3)27(24-13)12-15(22)8-9-23/h6-8,11H,9-10,12,23H2,1-5H3
InChIKeyBPXBBVBQZYBSCC-UHFFFAOYSA-N
XLogP2.20
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9156811, Ddd73279
CID 57395295
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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-fluorobut-2-enyl)-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide?
The IUPAC name of 1-(4-amino-2-fluorobut-2-enyl)-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide (CID 135318423) is 1-(4-amino-2-fluorobut-2-enyl)-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide.
What is the SMILES notation for 1-(4-amino-2-fluorobut-2-enyl)-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide?
The canonical SMILES for 1-(4-amino-2-fluorobut-2-enyl)-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide is Cc1nn(CC(F)=CCN)c(C(=O)N(C)C)c1Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1.
What is the InChIKey of 1-(4-amino-2-fluorobut-2-enyl)-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide?
The InChIKey is BPXBBVBQZYBSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN5O3S/c1-13-16(10-14-6-7-18(17(21)11-14)31(29,30)26(4)5)19(20(28)25(2)3)27(24-13)12-15(22)8-9-23/h6-8,11H,9-10,12,23H2,1-5H3.
What are the key properties of 1-(4-amino-2-fluorobut-2-enyl)-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide?
1-(4-amino-2-fluorobut-2-enyl)-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide has a molecular weight of 471.99 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-fluorobut-2-enyl)-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-N,N,3-trimethylpyrazole-5-carboxamide is sourced from PubChem (CID 135318423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).