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

C37H45N5O3 — CID 68822716

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)COc3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C37H45N5O3/c1-25-14-16-30(17-15-25)42-34(23-33(40-42)37(4,5)6)39-36(44)38-31-12-8-7-11-29(31)22-28-18-20-41(21-19-28)35(43)24-45-32-13-9-10-26(2)27(32)3/h7-17,23,28H,18-22,24H2,1-6H3,(H2,38,39,44)
InChIKeyDWFJPQWBNKULQT-UHFFFAOYSA-N
MW607.80 g/mol
LogP7.60
Rot. Bonds8

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68822716) has the molecular formula C37H45N5O3 and a molecular weight of 607.80 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]methyl]phenyl]urea
PubChem CID68822716
Molecular FormulaC37H45N5O3
Molecular Weight607.80 g/mol
Exact Mass607.35
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)COc3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C37H45N5O3/c1-25-14-16-30(17-15-25)42-34(23-33(40-42)37(4,5)6)39-36(44)38-31-12-8-7-11-29(31)22-28-18-20-41(21-19-28)35(43)24-45-32-13-9-10-26(2)27(32)3/h7-17,23,28H,18-22,24H2,1-6H3,(H2,38,39,44)
InChIKeyDWFJPQWBNKULQT-UHFFFAOYSA-N
XLogP7.60
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 57.60
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-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822994
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-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-(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-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68823560
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-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea
CID 68824000
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,3-dimethylphenoxy)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-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]methyl]phenyl]urea (CID 68822716) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,3-dimethylphenoxy)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-(2,3-dimethylphenoxy)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-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)COc3cccc(C)c3C)CC2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]methyl]phenyl]urea?
The InChIKey is DWFJPQWBNKULQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O3/c1-25-14-16-30(17-15-25)42-34(23-33(40-42)37(4,5)6)39-36(44)38-31-12-8-7-11-29(31)22-28-18-20-41(21-19-28)35(43)24-45-32-13-9-10-26(2)27(32)3/h7-17,23,28H,18-22,24H2,1-6H3,(H2,38,39,44).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]methyl]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 607.80 g/mol, XLogP of 7.60, 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-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68822716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).