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

C35H41N5O3S — CID 68824130

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
SMILESC=Cc1ccc(S(=O)(=O)N2CCC(Cc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)cc3)CC2)cc1
InChIInChI=1S/C35H41N5O3S/c1-6-26-11-17-31(18-12-26)44(42,43)39-21-19-28(20-22-39)23-27-9-13-29(14-10-27)36-34(41)37-33-24-32(35(3,4)5)38-40(33)30-15-7-25(2)8-16-30/h6-18,24,28H,1,19-23H2,2-5H3,(H2,36,37,41)
InChIKeyMGFCJEAPHRVREO-UHFFFAOYSA-N
MW611.81 g/mol
LogP7.41
Rot. Bonds8

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea (PubChem CID 68824130) has the molecular formula C35H41N5O3S and a molecular weight of 611.81 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
PubChem CID68824130
Molecular FormulaC35H41N5O3S
Molecular Weight611.81 g/mol
Exact Mass611.29
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
SMILESC=Cc1ccc(S(=O)(=O)N2CCC(Cc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)cc3)CC2)cc1
InChIInChI=1S/C35H41N5O3S/c1-6-26-11-17-31(18-12-26)44(42,43)39-21-19-28(20-22-39)23-27-9-13-29(14-10-27)36-34(41)37-33-24-32(35(3,4)5)38-40(33)30-15-7-25(2)8-16-30/h6-18,24,28H,1,19-23H2,2-5H3,(H2,36,37,41)
InChIKeyMGFCJEAPHRVREO-UHFFFAOYSA-N
XLogP7.41
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.81
LogP ≤ 57.41
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-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68822533
1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 11283189
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-[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-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823361
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822364
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
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]piperidin-4-yl]methyl]phenyl]urea
CID 68825510
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68824632
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-[2-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68823560

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea (CID 68824130) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(4-ethenylphenyl)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-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea is C=Cc1ccc(S(=O)(=O)N2CCC(Cc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)cc3)CC2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea?
The InChIKey is MGFCJEAPHRVREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O3S/c1-6-26-11-17-31(18-12-26)44(42,43)39-21-19-28(20-22-39)23-27-9-13-29(14-10-27)36-34(41)37-33-24-32(35(3,4)5)38-40(33)30-15-7-25(2)8-16-30/h6-18,24,28H,1,19-23H2,2-5H3,(H2,36,37,41).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea has a molecular weight of 611.81 g/mol, XLogP of 7.41, 8 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-[4-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68824130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).