3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen

C43H56N6O5S — CID 158707968

IUPAC3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen
SMILESCc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2ccccc2C#N)c(C)c1.Cc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)O)c(C)c1.[H][H].[H][H]
InChIInChI=1S/C25H28N4O3S.C18H24N2O2.2H2/c1-16-11-17(2)20(18(3)12-16)15-29-21(13-23(27-29)25(4,5)6)24(30)28-33(31,32)22-10-8-7-9-19(22)14-26;1-11-7-12(2)14(13(3)8-11)10-20-15(17(21)22)9-16(19-20)18(4,5)6;;/h7-13H,15H2,1-6H3,(H,28,30);7-9H,10H2,1-6H3,(H,21,22);2*1H
InChIKeyIIIXWJCLUYOTKG-UHFFFAOYSA-N
MW769.03 g/mol
LogP8.49
Rot. Bonds8

About 3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen

3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen (PubChem CID 158707968) has the molecular formula C43H56N6O5S and a molecular weight of 769.03 g/mol. Its IUPAC name is 3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen.

Molecular Properties

Compound Name3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen
PubChem CID158707968
Molecular FormulaC43H56N6O5S
Molecular Weight769.03 g/mol
Exact Mass768.40
IUPAC Name3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen
SMILESCc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2ccccc2C#N)c(C)c1.Cc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)O)c(C)c1.[H][H].[H][H]
InChIInChI=1S/C25H28N4O3S.C18H24N2O2.2H2/c1-16-11-17(2)20(18(3)12-16)15-29-21(13-23(27-29)25(4,5)6)24(30)28-33(31,32)22-10-8-7-9-19(22)14-26;1-11-7-12(2)14(13(3)8-11)10-20-15(17(21)22)9-16(19-20)18(4,5)6;;/h7-13H,15H2,1-6H3,(H,28,30);7-9H,10H2,1-6H3,(H,21,22);2*1H
InChIKeyIIIXWJCLUYOTKG-UHFFFAOYSA-N
XLogP8.49
TPSA159.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.03
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen?
The IUPAC name of 3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen (CID 158707968) is 3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen.
What is the SMILES notation for 3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen?
The canonical SMILES for 3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen is Cc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2ccccc2C#N)c(C)c1.Cc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)O)c(C)c1.[H][H].[H][H].
What is the InChIKey of 3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen?
The InChIKey is IIIXWJCLUYOTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S.C18H24N2O2.2H2/c1-16-11-17(2)20(18(3)12-16)15-29-21(13-23(27-29)25(4,5)6)24(30)28-33(31,32)22-10-8-7-9-19(22)14-26;1-11-7-12(2)14(13(3)8-11)10-20-15(17(21)22)9-16(19-20)18(4,5)6;;/h7-13H,15H2,1-6H3,(H,28,30);7-9H,10H2,1-6H3,(H,21,22);2*1H.
What are the key properties of 3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen?
3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen has a molecular weight of 769.03 g/mol, XLogP of 8.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen is sourced from PubChem (CID 158707968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).