N-(benzenesulfonyl)-3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

C23H24F3N3O3S — CID 121250413

IUPACN-(benzenesulfonyl)-3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCc1c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2ccccc2)cccc1C(F)(F)F
InChIInChI=1S/C23H24F3N3O3S/c1-15-16(9-8-12-18(15)23(24,25)26)14-29-19(13-20(27-29)22(2,3)4)21(30)28-33(31,32)17-10-6-5-7-11-17/h5-13H,14H2,1-4H3,(H,28,30)
InChIKeyDHYHLALMYSMQJX-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.67
Rot. Bonds5

About N-(benzenesulfonyl)-3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

N-(benzenesulfonyl)-3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 121250413) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID121250413
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC NameN-(benzenesulfonyl)-3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCc1c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2ccccc2)cccc1C(F)(F)F
InChIInChI=1S/C23H24F3N3O3S/c1-15-16(9-8-12-18(15)23(24,25)26)14-29-19(13-20(27-29)22(2,3)4)21(30)28-33(31,32)17-10-6-5-7-11-17/h5-13H,14H2,1-4H3,(H,28,30)
InChIKeyDHYHLALMYSMQJX-UHFFFAOYSA-N
XLogP4.67
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (CID 121250413) is N-(benzenesulfonyl)-3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is Cc1c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2ccccc2)cccc1C(F)(F)F.
What is the InChIKey of N-(benzenesulfonyl)-3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is DHYHLALMYSMQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c1-15-16(9-8-12-18(15)23(24,25)26)14-29-19(13-20(27-29)22(2,3)4)21(30)28-33(31,32)17-10-6-5-7-11-17/h5-13H,14H2,1-4H3,(H,28,30).
What are the key properties of N-(benzenesulfonyl)-3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
N-(benzenesulfonyl)-3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 479.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-tert-butyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 121250413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).