1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea

C33H37Cl2N5O3S — CID 68824240

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C33H37Cl2N5O3S/c1-22-9-12-26(13-10-22)40-31(21-30(38-40)33(2,3)4)37-32(41)36-28-8-6-5-7-24(28)19-23-15-17-39(18-16-23)44(42,43)29-14-11-25(34)20-27(29)35/h5-14,20-21,23H,15-19H2,1-4H3,(H2,36,37,41)
InChIKeyDFHRGCOIPGVNDM-UHFFFAOYSA-N
MW654.66 g/mol
LogP8.07
Rot. Bonds7

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea (PubChem CID 68824240) 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-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
PubChem CID68824240
Molecular FormulaC33H37Cl2N5O3S
Molecular Weight654.66 g/mol
Exact Mass653.20
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C33H37Cl2N5O3S/c1-22-9-12-26(13-10-22)40-31(21-30(38-40)33(2,3)4)37-32(41)36-28-8-6-5-7-24(28)19-23-15-17-39(18-16-23)44(42,43)29-14-11-25(34)20-27(29)35/h5-14,20-21,23H,15-19H2,1-4H3,(H2,36,37,41)
InChIKeyDFHRGCOIPGVNDM-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-[2-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68823560
1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 68823785
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68826396
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68827486
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823740
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823572
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(3,5-dimethoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68823788
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822994
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-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea
CID 68824398
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1H-indole-6-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823364
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822898

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea (CID 68824240) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea?
The InChIKey is DFHRGCOIPGVNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N5O3S/c1-22-9-12-26(13-10-22)40-31(21-30(38-40)33(2,3)4)37-32(41)36-28-8-6-5-7-24(28)19-23-15-17-39(18-16-23)44(42,43)29-14-11-25(34)20-27(29)35/h5-14,20-21,23H,15-19H2,1-4H3,(H2,36,37,41).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4-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-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68824240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).