1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea

C36H43N5O3 — CID 68822994

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
SMILESCOc1ccc(CC(=O)N2CCC(Cc3ccccc3NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C36H43N5O3/c1-25-10-14-29(15-11-25)41-33(24-32(39-41)36(2,3)4)38-35(43)37-31-9-7-6-8-28(31)22-27-18-20-40(21-19-27)34(42)23-26-12-16-30(44-5)17-13-26/h6-17,24,27H,18-23H2,1-5H3,(H2,37,38,43)
InChIKeyHSTYYZLLCORRSZ-UHFFFAOYSA-N
MW593.77 g/mol
LogP7.15
Rot. Bonds8

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68822994) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
PubChem CID68822994
Molecular FormulaC36H43N5O3
Molecular Weight593.77 g/mol
Exact Mass593.34
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
SMILESCOc1ccc(CC(=O)N2CCC(Cc3ccccc3NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C36H43N5O3/c1-25-10-14-29(15-11-25)41-33(24-32(39-41)36(2,3)4)38-35(43)37-31-9-7-6-8-28(31)22-27-18-20-40(21-19-27)34(42)23-26-12-16-30(44-5)17-13-26/h6-17,24,27H,18-23H2,1-5H3,(H2,37,38,43)
InChIKeyHSTYYZLLCORRSZ-UHFFFAOYSA-N
XLogP7.15
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 57.15
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-(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-(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-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822716
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68827211
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-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822898
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-(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-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68826462
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-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68823560
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1,6-naphthyridine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823127

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea?
The IUPAC name of 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) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-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-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea is COc1ccc(CC(=O)N2CCC(Cc3ccccc3NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea?
The InChIKey is HSTYYZLLCORRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-25-10-14-29(15-11-25)41-33(24-32(39-41)36(2,3)4)38-35(43)37-31-9-7-6-8-28(31)22-27-18-20-40(21-19-27)34(42)23-26-12-16-30(44-5)17-13-26/h6-17,24,27H,18-23H2,1-5H3,(H2,37,38,43).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 593.77 g/mol, XLogP of 7.15, 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-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68822994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).