1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea

C35H42N6O4 — CID 68824282

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea
SMILESCOc1ccc(C(=O)N2CCC(Cc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c3)CC2)c(OC)n1
InChIInChI=1S/C35H42N6O4/c1-23-10-12-27(13-11-23)41-30(22-29(39-41)35(2,3)4)37-34(43)36-26-9-7-8-25(21-26)20-24-16-18-40(19-17-24)33(42)28-14-15-31(44-5)38-32(28)45-6/h7-15,21-22,24H,16-20H2,1-6H3,(H2,36,37,43)
InChIKeyYVKSDAWPCFOMDB-UHFFFAOYSA-N
MW610.76 g/mol
LogP6.63
Rot. Bonds8

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68824282) has the molecular formula C35H42N6O4 and a molecular weight of 610.76 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea
PubChem CID68824282
Molecular FormulaC35H42N6O4
Molecular Weight610.76 g/mol
Exact Mass610.33
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea
SMILESCOc1ccc(C(=O)N2CCC(Cc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c3)CC2)c(OC)n1
InChIInChI=1S/C35H42N6O4/c1-23-10-12-27(13-11-23)41-30(22-29(39-41)35(2,3)4)37-34(43)36-26-9-7-8-25(21-26)20-24-16-18-40(19-17-24)33(42)28-14-15-31(44-5)38-32(28)45-6/h7-15,21-22,24H,16-20H2,1-6H3,(H2,36,37,43)
InChIKeyYVKSDAWPCFOMDB-UHFFFAOYSA-N
XLogP6.63
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68824248
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(quinoxaline-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68822791
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]phenyl]urea
CID 68823171
4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide
CID 91515096
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68824727
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823022
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]phenyl]urea
CID 68825966
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-(1-cyanoethyl)benzoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68823875
1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 11283189
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-[3-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68823641
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea (CID 68824282) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea is COc1ccc(C(=O)N2CCC(Cc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c3)CC2)c(OC)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea?
The InChIKey is YVKSDAWPCFOMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O4/c1-23-10-12-27(13-11-23)41-30(22-29(39-41)35(2,3)4)37-34(43)36-26-9-7-8-25(21-26)20-24-16-18-40(19-17-24)33(42)28-14-15-31(44-5)38-32(28)45-6/h7-15,21-22,24H,16-20H2,1-6H3,(H2,36,37,43).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 610.76 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68824282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).