[(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid

C23H32ClFN4O4S — CID 146422130

IUPAC[(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
SMILESCC(C)c1nn(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(C(C)C)c1C/C(F)=C/CNC(=O)O
InChIInChI=1S/C23H32ClFN4O4S/c1-14(2)21-18(12-17(25)9-10-26-23(30)31)22(15(3)4)29(27-21)13-16-7-8-20(19(24)11-16)34(32,33)28(5)6/h7-9,11,14-15,26H,10,12-13H2,1-6H3,(H,30,31)/b17-9-
InChIKeyMGOAWSGRERUNER-MFOYZWKCSA-N
MW515.05 g/mol
LogP4.75
Rot. Bonds10

About [(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid

[(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid (PubChem CID 146422130) has the molecular formula C23H32ClFN4O4S and a molecular weight of 515.05 g/mol. Its IUPAC name is [(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid.

Molecular Properties

Compound Name[(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
PubChem CID146422130
Molecular FormulaC23H32ClFN4O4S
Molecular Weight515.05 g/mol
Exact Mass514.18
IUPAC Name[(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
SMILESCC(C)c1nn(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(C(C)C)c1C/C(F)=C/CNC(=O)O
InChIInChI=1S/C23H32ClFN4O4S/c1-14(2)21-18(12-17(25)9-10-26-23(30)31)22(15(3)4)29(27-21)13-16-7-8-20(19(24)11-16)34(32,33)28(5)6/h7-9,11,14-15,26H,10,12-13H2,1-6H3,(H,30,31)/b17-9-
InChIKeyMGOAWSGRERUNER-MFOYZWKCSA-N
XLogP4.75
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.05
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid 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 [(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid?
The IUPAC name of [(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid (CID 146422130) is [(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid.
What is the SMILES notation for [(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid?
The canonical SMILES for [(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid is CC(C)c1nn(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(C(C)C)c1C/C(F)=C/CNC(=O)O.
What is the InChIKey of [(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid?
The InChIKey is MGOAWSGRERUNER-MFOYZWKCSA-N. The full InChI is InChI=1S/C23H32ClFN4O4S/c1-14(2)21-18(12-17(25)9-10-26-23(30)31)22(15(3)4)29(27-21)13-16-7-8-20(19(24)11-16)34(32,33)28(5)6/h7-9,11,14-15,26H,10,12-13H2,1-6H3,(H,30,31)/b17-9-.
What are the key properties of [(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid?
[(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid has a molecular weight of 515.05 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid is sourced from PubChem (CID 146422130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).