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

C33H37Cl2N5O3S — CID 68825904

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)c2)cc1
InChIInChI=1S/C33H37Cl2N5O3S/c1-22-8-10-26(11-9-22)40-31(21-30(38-40)33(2,3)4)37-32(41)36-25-7-5-6-24(19-25)18-23-14-16-39(17-15-23)44(42,43)27-12-13-28(34)29(35)20-27/h5-13,19-21,23H,14-18H2,1-4H3,(H2,36,37,41)
InChIKeyDPRXNXLAWKZCLY-UHFFFAOYSA-N
MW654.66 g/mol
LogP8.07
Rot. Bonds7

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea (PubChem CID 68825904) has the molecular formula C33H37Cl2N5O3S and a molecular weight of 654.66 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
PubChem CID68825904
Molecular FormulaC33H37Cl2N5O3S
Molecular Weight654.66 g/mol
Exact Mass653.20
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)c2)cc1
InChIInChI=1S/C33H37Cl2N5O3S/c1-22-8-10-26(11-9-22)40-31(21-30(38-40)33(2,3)4)37-32(41)36-25-7-5-6-24(19-25)18-23-14-16-39(17-15-23)44(42,43)27-12-13-28(34)29(35)20-27/h5-13,19-21,23H,14-18H2,1-4H3,(H2,36,37,41)
InChIKeyDPRXNXLAWKZCLY-UHFFFAOYSA-N
XLogP8.07
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.66
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68824248
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68827842
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-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68822533
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823022
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68824130
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea
CID 91347243
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(quinoxaline-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68822791
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-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68823641
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68824727

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea (CID 68825904) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)c2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea?
The InChIKey is DPRXNXLAWKZCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N5O3S/c1-22-8-10-26(11-9-22)40-31(21-30(38-40)33(2,3)4)37-32(41)36-25-7-5-6-24(19-25)18-23-14-16-39(17-15-23)44(42,43)27-12-13-28(34)29(35)20-27/h5-13,19-21,23H,14-18H2,1-4H3,(H2,36,37,41).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea has a molecular weight of 654.66 g/mol, XLogP of 8.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68825904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).