1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide

C28H28ClN3O5S — CID 19273859

IUPAC1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2ccn(COc3ccc(C(C)(C)C)cc3)n2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H28ClN3O5S/c1-28(2,3)19-5-9-22(10-6-19)37-18-32-14-13-26(31-32)27(33)30-21-15-23(36-4)17-25(16-21)38(34,35)24-11-7-20(29)8-12-24/h5-17H,18H2,1-4H3,(H,30,33)
InChIKeyGWSATFMPLLYCGI-UHFFFAOYSA-N
MW554.07 g/mol
LogP5.96
Rot. Bonds8

About 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide

1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide (PubChem CID 19273859) has the molecular formula C28H28ClN3O5S and a molecular weight of 554.07 g/mol. Its IUPAC name is 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide
PubChem CID19273859
Molecular FormulaC28H28ClN3O5S
Molecular Weight554.07 g/mol
Exact Mass553.14
IUPAC Name1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2ccn(COc3ccc(C(C)(C)C)cc3)n2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H28ClN3O5S/c1-28(2,3)19-5-9-22(10-6-19)37-18-32-14-13-26(31-32)27(33)30-21-15-23(36-4)17-25(16-21)38(34,35)24-11-7-20(29)8-12-24/h5-17H,18H2,1-4H3,(H,30,33)
InChIKeyGWSATFMPLLYCGI-UHFFFAOYSA-N
XLogP5.96
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-chlorophenoxy)methyl]-N-(4-chlorophenyl)pyrazole-3-carboxamide
CID 17021150
dimethyl 5-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19280144
1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19273831
1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide
CID 19284121
1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19273890
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267765
1-[(4-tert-butylphenoxy)methyl]-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 19273730
N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271102
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 17026778
methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate
CID 19341685
N-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273670
7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458157

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide (CID 19273859) is 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide is COc1cc(NC(=O)c2ccn(COc3ccc(C(C)(C)C)cc3)n2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide?
The InChIKey is GWSATFMPLLYCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5S/c1-28(2,3)19-5-9-22(10-6-19)37-18-32-14-13-26(31-32)27(33)30-21-15-23(36-4)17-25(16-21)38(34,35)24-11-7-20(29)8-12-24/h5-17H,18H2,1-4H3,(H,30,33).
What are the key properties of 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide?
1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide has a molecular weight of 554.07 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19273859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).