N-[(1-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)sulfonylpyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,2-oxazol-4-ylmethyl)pyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-3-carboxamide

C46H45N13O10S4 — CID 155234866

IUPACN-[(1-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)sulfonylpyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,2-oxazol-4-ylmethyl)pyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)NCc3cn(C)cn3)n2)cc1.Cc1ccc(S(=O)(=O)n2ccc(C(=O)NCc3cnoc3)n2)cc1.Cc1ccc(S(=O)(=O)n2ccc(C(=O)NCc3cscn3)n2)cc1
InChIInChI=1S/C16H17N5O3S.C15H14N4O4S.C15H14N4O3S2/c1-12-3-5-14(6-4-12)25(23,24)21-8-7-15(19-21)16(22)17-9-13-10-20(2)11-18-13;1-11-2-4-13(5-3-11)24(21,22)19-7-6-14(18-19)15(20)16-8-12-9-17-23-10-12;1-11-2-4-13(5-3-11)24(21,22)19-7-6-14(18-19)15(20)16-8-12-9-23-10-17-12/h3-8,10-11H,9H2,1-2H3,(H,17,22);2*2-7,9-10H,8H2,1H3,(H,16,20)
InChIKeySSWBGALKQGVHKI-UHFFFAOYSA-N
MW1068.21 g/mol
LogP4.25
Rot. Bonds15

About N-[(1-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)sulfonylpyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,2-oxazol-4-ylmethyl)pyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-3-carboxamide

N-[(1-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)sulfonylpyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,2-oxazol-4-ylmethyl)pyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-3-carboxamide (PubChem CID 155234866) has the molecular formula C46H45N13O10S4 and a molecular weight of 1068.21 g/mol. Its IUPAC name is N-[(1-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)sulfonylpyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,2-oxazol-4-ylmethyl)pyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)sulfonylpyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,2-oxazol-4-ylmethyl)pyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-3-carboxamide
PubChem CID155234866
Molecular FormulaC46H45N13O10S4
Molecular Weight1068.21 g/mol
Exact Mass1067.23
IUPAC NameN-[(1-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)sulfonylpyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,2-oxazol-4-ylmethyl)pyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)NCc3cn(C)cn3)n2)cc1.Cc1ccc(S(=O)(=O)n2ccc(C(=O)NCc3cnoc3)n2)cc1.Cc1ccc(S(=O)(=O)n2ccc(C(=O)NCc3cscn3)n2)cc1
InChIInChI=1S/C16H17N5O3S.C15H14N4O4S.C15H14N4O3S2/c1-12-3-5-14(6-4-12)25(23,24)21-8-7-15(19-21)16(22)17-9-13-10-20(2)11-18-13;1-11-2-4-13(5-3-11)24(21,22)19-7-6-14(18-19)15(20)16-8-12-9-17-23-10-12;1-11-2-4-13(5-3-11)24(21,22)19-7-6-14(18-19)15(20)16-8-12-9-23-10-17-12/h3-8,10-11H,9H2,1-2H3,(H,17,22);2*2-7,9-10H,8H2,1H3,(H,16,20)
InChIKeySSWBGALKQGVHKI-UHFFFAOYSA-N
XLogP4.25
TPSA299.92 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.21
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)sulfonylpyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,2-oxazol-4-ylmethyl)pyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(1-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)sulfonylpyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,2-oxazol-4-ylmethyl)pyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-3-carboxamide (CID 155234866) is N-[(1-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)sulfonylpyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,2-oxazol-4-ylmethyl)pyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)sulfonylpyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,2-oxazol-4-ylmethyl)pyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(1-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)sulfonylpyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,2-oxazol-4-ylmethyl)pyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-3-carboxamide is Cc1ccc(S(=O)(=O)n2ccc(C(=O)NCc3cn(C)cn3)n2)cc1.Cc1ccc(S(=O)(=O)n2ccc(C(=O)NCc3cnoc3)n2)cc1.Cc1ccc(S(=O)(=O)n2ccc(C(=O)NCc3cscn3)n2)cc1.
What is the InChIKey of N-[(1-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)sulfonylpyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,2-oxazol-4-ylmethyl)pyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is SSWBGALKQGVHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S.C15H14N4O4S.C15H14N4O3S2/c1-12-3-5-14(6-4-12)25(23,24)21-8-7-15(19-21)16(22)17-9-13-10-20(2)11-18-13;1-11-2-4-13(5-3-11)24(21,22)19-7-6-14(18-19)15(20)16-8-12-9-17-23-10-12;1-11-2-4-13(5-3-11)24(21,22)19-7-6-14(18-19)15(20)16-8-12-9-23-10-17-12/h3-8,10-11H,9H2,1-2H3,(H,17,22);2*2-7,9-10H,8H2,1H3,(H,16,20).
What are the key properties of N-[(1-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)sulfonylpyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,2-oxazol-4-ylmethyl)pyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-3-carboxamide?
N-[(1-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)sulfonylpyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,2-oxazol-4-ylmethyl)pyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 1068.21 g/mol, XLogP of 4.25, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)sulfonylpyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,2-oxazol-4-ylmethyl)pyrazole-3-carboxamide;1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 155234866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).