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

C33H38N6O2 — CID 69458944

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CN3CCC(=O)N(c4ccccc4C)C3)cc2)cc1
InChIInChI=1S/C33H38N6O2/c1-23-10-16-27(17-11-23)39-30(20-29(36-39)33(3,4)5)35-32(41)34-26-14-12-25(13-15-26)21-37-19-18-31(40)38(22-37)28-9-7-6-8-24(28)2/h6-17,20H,18-19,21-22H2,1-5H3,(H2,34,35,41)
InChIKeyVBXOYUFWTHMLCW-UHFFFAOYSA-N
MW550.71 g/mol
LogP6.63
Rot. Bonds6

About 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

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 (PubChem CID 69458944) 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-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea
PubChem CID69458944
Molecular FormulaC33H38N6O2
Molecular Weight550.71 g/mol
Exact Mass550.31
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CN3CCC(=O)N(c4ccccc4C)C3)cc2)cc1
InChIInChI=1S/C33H38N6O2/c1-23-10-16-27(17-11-23)39-30(20-29(36-39)33(3,4)5)35-32(41)34-26-14-12-25(13-15-26)21-37-19-18-31(40)38(22-37)28-9-7-6-8-24(28)2/h6-17,20H,18-19,21-22H2,1-5H3,(H2,34,35,41)
InChIKeyVBXOYUFWTHMLCW-UHFFFAOYSA-N
XLogP6.63
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 ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride
CID 69457959
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-[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
(E)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]prop-2-enamide;hydrochloride
CID 69453850
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-(4-pyridin-3-ylphenyl)urea
CID 71695585
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
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-[[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-[(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-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea
CID 69110777

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CN3CCC(=O)N(c4ccccc4C)C3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is VBXOYUFWTHMLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-23-10-16-27(17-11-23)39-30(20-29(36-39)33(3,4)5)35-32(41)34-26-14-12-25(13-15-26)21-37-19-18-31(40)38(22-37)28-9-7-6-8-24(28)2/h6-17,20H,18-19,21-22H2,1-5H3,(H2,34,35,41).
What are the key properties of 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?
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 has a molecular weight of 550.71 g/mol, XLogP of 6.63, 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-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea is sourced from PubChem (CID 69458944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).