5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide

C17H22ClFN4O3S — CID 46434324

IUPAC5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCCN(C)S(C)(=O)=O
InChIInChI=1S/C17H22ClFN4O3S/c1-12-15(17(24)20-9-4-10-22(2)27(3,25)26)16(18)23(21-12)11-13-5-7-14(19)8-6-13/h5-8H,4,9-11H2,1-3H3,(H,20,24)
InChIKeyGNJLEUYYOUFPHH-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.04
Rot. Bonds8

About 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide

5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide (PubChem CID 46434324) has the molecular formula C17H22ClFN4O3S and a molecular weight of 416.91 g/mol. Its IUPAC name is 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide
PubChem CID46434324
Molecular FormulaC17H22ClFN4O3S
Molecular Weight416.91 g/mol
Exact Mass416.11
IUPAC Name5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCCN(C)S(C)(=O)=O
InChIInChI=1S/C17H22ClFN4O3S/c1-12-15(17(24)20-9-4-10-22(2)27(3,25)26)16(18)23(21-12)11-13-5-7-14(19)8-6-13/h5-8H,4,9-11H2,1-3H3,(H,20,24)
InChIKeyGNJLEUYYOUFPHH-UHFFFAOYSA-N
XLogP2.04
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78839556
5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 34819092
5-chloro-1-[(4-fluorophenyl)methyl]-N-hexyl-3-methylpyrazole-4-carboxamide
CID 32647072
5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 51314224
N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 55613537
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide
CID 46529267
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 51309815
1-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide
CID 78800646
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 37363146
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-methyl-5-methylsulfonylphenyl)pyrazole-4-carboxamide
CID 29498844
N-[4-(carbamoylamino)phenyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 33155398
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide (CID 46434324) is 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCCN(C)S(C)(=O)=O.
What is the InChIKey of 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide?
The InChIKey is GNJLEUYYOUFPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN4O3S/c1-12-15(17(24)20-9-4-10-22(2)27(3,25)26)16(18)23(21-12)11-13-5-7-14(19)8-6-13/h5-8H,4,9-11H2,1-3H3,(H,20,24).
What are the key properties of 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide?
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide is sourced from PubChem (CID 46434324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).