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

C37H45N5O4 — CID 68823788

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(3,5-dimethoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
SMILESCOc1cc(CC(=O)N2CCC(Cc3ccccc3NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)CC2)cc(OC)c1
InChIInChI=1S/C37H45N5O4/c1-25-11-13-29(14-12-25)42-34(24-33(40-42)37(2,3)4)39-36(44)38-32-10-8-7-9-28(32)19-26-15-17-41(18-16-26)35(43)22-27-20-30(45-5)23-31(21-27)46-6/h7-14,20-21,23-24,26H,15-19,22H2,1-6H3,(H2,38,39,44)
InChIKeyRUXWDFRVJUVSAP-UHFFFAOYSA-N
MW623.80 g/mol
LogP7.16
Rot. Bonds9

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(3,5-dimethoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68823788) has the molecular formula C37H45N5O4 and a molecular weight of 623.80 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(3,5-dimethoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(3,5-dimethoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
PubChem CID68823788
Molecular FormulaC37H45N5O4
Molecular Weight623.80 g/mol
Exact Mass623.35
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(3,5-dimethoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
SMILESCOc1cc(CC(=O)N2CCC(Cc3ccccc3NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)CC2)cc(OC)c1
InChIInChI=1S/C37H45N5O4/c1-25-11-13-29(14-12-25)42-34(24-33(40-42)37(2,3)4)39-36(44)38-32-10-8-7-9-28(32)19-26-15-17-41(18-16-26)35(43)22-27-20-30(45-5)23-31(21-27)46-6/h7-14,20-21,23-24,26H,15-19,22H2,1-6H3,(H2,38,39,44)
InChIKeyRUXWDFRVJUVSAP-UHFFFAOYSA-N
XLogP7.16
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[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-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-(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-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68826396

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea (CID 68823788) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea is COc1cc(CC(=O)N2CCC(Cc3ccccc3NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)CC2)cc(OC)c1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(3,5-dimethoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea?
The InChIKey is RUXWDFRVJUVSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O4/c1-25-11-13-29(14-12-25)42-34(24-33(40-42)37(2,3)4)39-36(44)38-32-10-8-7-9-28(32)19-26-15-17-41(18-16-26)35(43)22-27-20-30(45-5)23-31(21-27)46-6/h7-14,20-21,23-24,26H,15-19,22H2,1-6H3,(H2,38,39,44).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(3,5-dimethoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(3,5-dimethoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 623.80 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3,5-dimethoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68823788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).