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

C36H41N5O3 — CID 68824129

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(C(=O)c4ccc5c(c4)CCO5)CC3)cc2)cc1
InChIInChI=1S/C36H41N5O3/c1-24-5-12-30(13-6-24)41-33(23-32(39-41)36(2,3)4)38-35(43)37-29-10-7-25(8-11-29)21-26-15-18-40(19-16-26)34(42)28-9-14-31-27(22-28)17-20-44-31/h5-14,22-23,26H,15-21H2,1-4H3,(H2,37,38,43)
InChIKeySHAUCRBHXSTVRS-UHFFFAOYSA-N
MW591.76 g/mol
LogP7.15
Rot. Bonds6

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68824129) has the molecular formula C36H41N5O3 and a molecular weight of 591.76 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl]phenyl]urea
PubChem CID68824129
Molecular FormulaC36H41N5O3
Molecular Weight591.76 g/mol
Exact Mass591.32
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(C(=O)c4ccc5c(c4)CCO5)CC3)cc2)cc1
InChIInChI=1S/C36H41N5O3/c1-24-5-12-30(13-6-24)41-33(23-32(39-41)36(2,3)4)38-35(43)37-29-10-7-25(8-11-29)21-26-15-18-40(19-16-26)34(42)28-9-14-31-27(22-28)17-20-44-31/h5-14,22-23,26H,15-21H2,1-4H3,(H2,37,38,43)
InChIKeySHAUCRBHXSTVRS-UHFFFAOYSA-N
XLogP7.15
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide
CID 91358463
1-[4-[[1-(3-amino-4-hydroxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 68824877
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823361
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822364
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]piperidin-4-yl]methyl]phenyl]urea
CID 68825510
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68824632
1-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 68825067
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-[4-[[1-[2-(trifluoromethyl)-1,6-naphthyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea
CID 68824675
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68822533
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-[3-(1-cyanoethyl)benzoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68823875

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl]phenyl]urea (CID 68824129) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(C(=O)c4ccc5c(c4)CCO5)CC3)cc2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl]phenyl]urea?
The InChIKey is SHAUCRBHXSTVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O3/c1-24-5-12-30(13-6-24)41-33(23-32(39-41)36(2,3)4)38-35(43)37-29-10-7-25(8-11-29)21-26-15-18-40(19-16-26)34(42)28-9-14-31-27(22-28)17-20-44-31/h5-14,22-23,26H,15-21H2,1-4H3,(H2,37,38,43).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 591.76 g/mol, XLogP of 7.15, 6 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-[4-[[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68824129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).