N-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide

C22H26N4O3S — CID 57399910

IUPACN-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
SMILESCCC(C)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26N4O3S/c1-5-16(3)23-22(27)20-17(4)24-26(18-9-7-6-8-10-18)21(20)25-30(28,29)19-13-11-15(2)12-14-19/h6-14,16,25H,5H2,1-4H3,(H,23,27)
InChIKeyWFJBUKXLKMXFQU-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.82
Rot. Bonds7

About N-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide

N-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide (PubChem CID 57399910) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
PubChem CID57399910
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
SMILESCCC(C)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26N4O3S/c1-5-16(3)23-22(27)20-17(4)24-26(18-9-7-6-8-10-18)21(20)25-30(28,29)19-13-11-15(2)12-14-19/h6-14,16,25H,5H2,1-4H3,(H,23,27)
InChIKeyWFJBUKXLKMXFQU-UHFFFAOYSA-N
XLogP3.82
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide (CID 57399910) is N-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide is CCC(C)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide?
The InChIKey is WFJBUKXLKMXFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-5-16(3)23-22(27)20-17(4)24-26(18-9-7-6-8-10-18)21(20)25-30(28,29)19-13-11-15(2)12-14-19/h6-14,16,25H,5H2,1-4H3,(H,23,27).
What are the key properties of N-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide?
N-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 57399910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).