1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea

C35H43N5O5S — CID 68822533

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
SMILESCOc1ccc(S(=O)(=O)N2CCC(Cc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)cc3)CC2)cc1OC
InChIInChI=1S/C35H43N5O5S/c1-24-7-13-28(14-8-24)40-33(23-32(38-40)35(2,3)4)37-34(41)36-27-11-9-25(10-12-27)21-26-17-19-39(20-18-26)46(42,43)29-15-16-30(44-5)31(22-29)45-6/h7-16,22-23,26H,17-21H2,1-6H3,(H2,36,37,41)
InChIKeyLNADKDVTHXIDPO-UHFFFAOYSA-N
MW645.83 g/mol
LogP6.78
Rot. Bonds9

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea (PubChem CID 68822533) has the molecular formula C35H43N5O5S and a molecular weight of 645.83 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
PubChem CID68822533
Molecular FormulaC35H43N5O5S
Molecular Weight645.83 g/mol
Exact Mass645.30
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
SMILESCOc1ccc(S(=O)(=O)N2CCC(Cc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)cc3)CC2)cc1OC
InChIInChI=1S/C35H43N5O5S/c1-24-7-13-28(14-8-24)40-33(23-32(38-40)35(2,3)4)37-34(41)36-27-11-9-25(10-12-27)21-26-17-19-39(20-18-26)46(42,43)29-15-16-30(44-5)31(22-29)45-6/h7-16,22-23,26H,17-21H2,1-6H3,(H2,36,37,41)
InChIKeyLNADKDVTHXIDPO-UHFFFAOYSA-N
XLogP6.78
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.83
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68824130
methyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 68824615
1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 11283189
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68825904
1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 68825067
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823361
3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,4-dimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 90966262
4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide
CID 91515096
1-[4-[[1-(3-amino-4-hydroxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 68824877
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68822350
4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide
CID 91358463
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]phenyl]urea
CID 68825966

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea (CID 68822533) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea is COc1ccc(S(=O)(=O)N2CCC(Cc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)cc3)CC2)cc1OC.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea?
The InChIKey is LNADKDVTHXIDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O5S/c1-24-7-13-28(14-8-24)40-33(23-32(38-40)35(2,3)4)37-34(41)36-27-11-9-25(10-12-27)21-26-17-19-39(20-18-26)46(42,43)29-15-16-30(44-5)31(22-29)45-6/h7-16,22-23,26H,17-21H2,1-6H3,(H2,36,37,41).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea has a molecular weight of 645.83 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68822533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).