1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide

C20H27N5O3S — CID 86937126

IUPAC1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCOc1ccc(-n2ccc(CNS(=O)(=O)c3c(C)nn(C(C)(C)C)c3C)n2)cc1
InChIInChI=1S/C20H27N5O3S/c1-14-19(15(2)25(22-14)20(3,4)5)29(26,27)21-13-16-11-12-24(23-16)17-7-9-18(28-6)10-8-17/h7-12,21H,13H2,1-6H3
InChIKeyAVEOKXKQYKIMFU-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.93
Rot. Bonds6

About 1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide

1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 86937126) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID86937126
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCOc1ccc(-n2ccc(CNS(=O)(=O)c3c(C)nn(C(C)(C)C)c3C)n2)cc1
InChIInChI=1S/C20H27N5O3S/c1-14-19(15(2)25(22-14)20(3,4)5)29(26,27)21-13-16-11-12-24(23-16)17-7-9-18(28-6)10-8-17/h7-12,21H,13H2,1-6H3
InChIKeyAVEOKXKQYKIMFU-UHFFFAOYSA-N
XLogP2.93
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide (CID 86937126) is 1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide is COc1ccc(-n2ccc(CNS(=O)(=O)c3c(C)nn(C(C)(C)C)c3C)n2)cc1.
What is the InChIKey of 1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is AVEOKXKQYKIMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-14-19(15(2)25(22-14)20(3,4)5)29(26,27)21-13-16-11-12-24(23-16)17-7-9-18(28-6)10-8-17/h7-12,21H,13H2,1-6H3.
What are the key properties of 1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide?
1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 417.54 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 86937126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).