1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea

C33H38N6O2 — CID 69459981

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CN3CCCN(c4ccccc4)C(=O)C3)cc2)cc1
InChIInChI=1S/C33H38N6O2/c1-24-11-17-28(18-12-24)39-30(21-29(36-39)33(2,3)4)35-32(41)34-26-15-13-25(14-16-26)22-37-19-8-20-38(31(40)23-37)27-9-6-5-7-10-27/h5-7,9-18,21H,8,19-20,22-23H2,1-4H3,(H2,34,35,41)
InChIKeyGHJBVZOIALRMRX-UHFFFAOYSA-N
MW550.71 g/mol
LogP6.36
Rot. Bonds6

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea (PubChem CID 69459981) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea
PubChem CID69459981
Molecular FormulaC33H38N6O2
Molecular Weight550.71 g/mol
Exact Mass550.31
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CN3CCCN(c4ccccc4)C(=O)C3)cc2)cc1
InChIInChI=1S/C33H38N6O2/c1-24-11-17-28(18-12-24)39-30(21-29(36-39)33(2,3)4)35-32(41)34-26-15-13-25(14-16-26)22-37-19-8-20-38(31(40)23-37)27-9-6-5-7-10-27/h5-7,9-18,21H,8,19-20,22-23H2,1-4H3,(H2,34,35,41)
InChIKeyGHJBVZOIALRMRX-UHFFFAOYSA-N
XLogP6.36
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 56.36
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-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride
CID 69457959
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea
CID 69458944
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea
CID 69455458
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(4-oxo-3-piperidin-1-yl-1,3-diazinan-1-yl)methyl]phenyl]urea
CID 69455087
1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 11283189
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
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-(3,5-difluorophenyl)urea
CID 162645586
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-pyridin-3-ylphenyl)urea
CID 71695585
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea
CID 69110777
3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid
CID 58011027
1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 10346192

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea (CID 69459981) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CN3CCCN(c4ccccc4)C(=O)C3)cc2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea?
The InChIKey is GHJBVZOIALRMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-24-11-17-28(18-12-24)39-30(21-29(36-39)33(2,3)4)35-32(41)34-26-15-13-25(14-16-26)22-37-19-8-20-38(31(40)23-37)27-9-6-5-7-10-27/h5-7,9-18,21H,8,19-20,22-23H2,1-4H3,(H2,34,35,41).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea has a molecular weight of 550.71 g/mol, XLogP of 6.36, 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-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 69459981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).