5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide

C24H27N5O3S — CID 55605707

IUPAC5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
SMILESCc1ccccc1-n1ncc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1C
InChIInChI=1S/C24H27N5O3S/c1-17-8-5-6-9-22(17)29-18(2)21(16-26-29)24(30)27-19-11-13-20(14-12-19)33(31,32)28-23-10-4-3-7-15-25-23/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,25,28)(H,27,30)
InChIKeyHDMGENQXKYUOTG-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.99
Rot. Bonds5

About 5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide

5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide (PubChem CID 55605707) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
PubChem CID55605707
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
SMILESCc1ccccc1-n1ncc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1C
InChIInChI=1S/C24H27N5O3S/c1-17-8-5-6-9-22(17)29-18(2)21(16-26-29)24(30)27-19-11-13-20(14-12-19)33(31,32)28-23-10-4-3-7-15-25-23/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,25,28)(H,27,30)
InChIKeyHDMGENQXKYUOTG-UHFFFAOYSA-N
XLogP3.99
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-fluorophenyl)-5-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 33495801
5-methyl-1-(2-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazole-4-carboxamide
CID 55607152
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 2324236
N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-5-methyl-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 55606320
1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 9426498
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 55521376
2-(2-methylphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 2711258
N-(4-bromo-3-methylphenyl)-5-methyl-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 55604592
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-5-methyl-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 55604738
2-(2-amino-2-oxoethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 24524404
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 9343822
N-(3,4-dimethylphenyl)sulfonyl-5-methyl-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 52671803

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide (CID 55605707) is 5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide is Cc1ccccc1-n1ncc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1C.
What is the InChIKey of 5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is HDMGENQXKYUOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-17-8-5-6-9-22(17)29-18(2)21(16-26-29)24(30)27-19-11-13-20(14-12-19)33(31,32)28-23-10-4-3-7-15-25-23/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,25,28)(H,27,30).
What are the key properties of 5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide?
5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55605707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).