3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide

C24H27N5O3S — CID 121252416

IUPAC3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide
SMILESCc1cccc(C)c1Cn1nc(C(C)(C)C)cc1C(=O)NS(=O)(=O)c1cccc2[nH]ncc12
InChIInChI=1S/C24H27N5O3S/c1-15-8-6-9-16(2)18(15)14-29-20(12-22(27-29)24(3,4)5)23(30)28-33(31,32)21-11-7-10-19-17(21)13-25-26-19/h6-13H,14H2,1-5H3,(H,25,26)(H,28,30)
InChIKeyMYQWKQIYGOCNKD-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.84
Rot. Bonds5

About 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide

3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide (PubChem CID 121252416) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide
PubChem CID121252416
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide
SMILESCc1cccc(C)c1Cn1nc(C(C)(C)C)cc1C(=O)NS(=O)(=O)c1cccc2[nH]ncc12
InChIInChI=1S/C24H27N5O3S/c1-15-8-6-9-16(2)18(15)14-29-20(12-22(27-29)24(3,4)5)23(30)28-33(31,32)21-11-7-10-19-17(21)13-25-26-19/h6-13H,14H2,1-5H3,(H,25,26)(H,28,30)
InChIKeyMYQWKQIYGOCNKD-UHFFFAOYSA-N
XLogP3.84
TPSA109.74 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 ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide (CID 121252416) is 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide is Cc1cccc(C)c1Cn1nc(C(C)(C)C)cc1C(=O)NS(=O)(=O)c1cccc2[nH]ncc12.
What is the InChIKey of 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide?
The InChIKey is MYQWKQIYGOCNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-15-8-6-9-16(2)18(15)14-29-20(12-22(27-29)24(3,4)5)23(30)28-33(31,32)21-11-7-10-19-17(21)13-25-26-19/h6-13H,14H2,1-5H3,(H,25,26)(H,28,30).
What are the key properties of 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide?
3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide is sourced from PubChem (CID 121252416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).