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

C31H42N6O2 — CID 68824248

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(C(=O)CN(C)C)CC3)c2)cc1
InChIInChI=1S/C31H42N6O2/c1-22-10-12-26(13-11-22)37-28(20-27(34-37)31(2,3)4)33-30(39)32-25-9-7-8-24(19-25)18-23-14-16-36(17-15-23)29(38)21-35(5)6/h7-13,19-20,23H,14-18,21H2,1-6H3,(H2,32,33,39)
InChIKeyCIJXSUODHZKUBH-UHFFFAOYSA-N
MW530.72 g/mol
LogP5.46
Rot. Bonds7

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68824248) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea
PubChem CID68824248
Molecular FormulaC31H42N6O2
Molecular Weight530.72 g/mol
Exact Mass530.34
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(C(=O)CN(C)C)CC3)c2)cc1
InChIInChI=1S/C31H42N6O2/c1-22-10-12-26(13-11-22)37-28(20-27(34-37)31(2,3)4)33-30(39)32-25-9-7-8-24(19-25)18-23-14-16-36(17-15-23)29(38)21-35(5)6/h7-13,19-20,23H,14-18,21H2,1-6H3,(H2,32,33,39)
InChIKeyCIJXSUODHZKUBH-UHFFFAOYSA-N
XLogP5.46
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 55.46
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-[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-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68823641
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-(quinoxaline-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68822791
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68825904
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-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68824282
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-[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-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea
CID 91347243
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea (CID 68824248) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]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-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(C(=O)CN(C)C)CC3)c2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea?
The InChIKey is CIJXSUODHZKUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O2/c1-22-10-12-26(13-11-22)37-28(20-27(34-37)31(2,3)4)33-30(39)32-25-9-7-8-24(19-25)18-23-14-16-36(17-15-23)29(38)21-35(5)6/h7-13,19-20,23H,14-18,21H2,1-6H3,(H2,32,33,39).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 530.72 g/mol, XLogP of 5.46, 7 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-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68824248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).