N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide

C23H27N3O4S — CID 175078781

IUPACN-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide
SMILESCOc1ccccc1C(C)n1nc(C(C)(C)C)cc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H27N3O4S/c1-16(18-13-9-10-14-20(18)30-5)26-19(15-21(24-26)23(2,3)4)22(27)25-31(28,29)17-11-7-6-8-12-17/h6-16H,1-5H3,(H,25,27)
InChIKeyICWKFEVFEUTGID-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.92
Rot. Bonds6

About N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide

N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide (PubChem CID 175078781) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide
PubChem CID175078781
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide
SMILESCOc1ccccc1C(C)n1nc(C(C)(C)C)cc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H27N3O4S/c1-16(18-13-9-10-14-20(18)30-5)26-19(15-21(24-26)23(2,3)4)22(27)25-31(28,29)17-11-7-6-8-12-17/h6-16H,1-5H3,(H,25,27)
InChIKeyICWKFEVFEUTGID-UHFFFAOYSA-N
XLogP3.92
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide (CID 175078781) is N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide is COc1ccccc1C(C)n1nc(C(C)(C)C)cc1C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide?
The InChIKey is ICWKFEVFEUTGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-16(18-13-9-10-14-20(18)30-5)26-19(15-21(24-26)23(2,3)4)22(27)25-31(28,29)17-11-7-6-8-12-17/h6-16H,1-5H3,(H,25,27).
What are the key properties of N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide?
N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 175078781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).