1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea

C32H36N6O2 — CID 69455458

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea
SMILESCc1ccccc1N1CN(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)cc2)CCC1=O
InChIInChI=1S/C32H36N6O2/c1-23-10-8-9-13-27(23)37-22-36(19-18-30(37)39)21-24-14-16-25(17-15-24)33-31(40)34-29-20-28(32(2,3)4)35-38(29)26-11-6-5-7-12-26/h5-17,20H,18-19,21-22H2,1-4H3,(H2,33,34,40)
InChIKeyNQAQBWNILHFOHL-UHFFFAOYSA-N
MW536.68 g/mol
LogP6.32
Rot. Bonds6

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea (PubChem CID 69455458) has the molecular formula C32H36N6O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-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-phenylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea
PubChem CID69455458
Molecular FormulaC32H36N6O2
Molecular Weight536.68 g/mol
Exact Mass536.29
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea
SMILESCc1ccccc1N1CN(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)cc2)CCC1=O
InChIInChI=1S/C32H36N6O2/c1-23-10-8-9-13-27(23)37-22-36(19-18-30(37)39)21-24-14-16-25(17-15-24)33-31(40)34-29-20-28(32(2,3)4)35-38(29)26-11-6-5-7-12-26/h5-17,20H,18-19,21-22H2,1-4H3,(H2,33,34,40)
InChIKeyNQAQBWNILHFOHL-UHFFFAOYSA-N
XLogP6.32
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 56.32
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-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea
CID 69458944
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-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea
CID 69459981
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
(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-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
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-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823361
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]propanamide
CID 770939
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
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea
CID 59420865

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-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-phenylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea (CID 69455458) is 1-(3-tert-butyl-1-phenylpyrazol-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-phenylpyrazol-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-phenylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea is Cc1ccccc1N1CN(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)cc2)CCC1=O.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea?
The InChIKey is NQAQBWNILHFOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O2/c1-23-10-8-9-13-27(23)37-22-36(19-18-30(37)39)21-24-14-16-25(17-15-24)33-31(40)34-29-20-28(32(2,3)4)35-38(29)26-11-6-5-7-12-26/h5-17,20H,18-19,21-22H2,1-4H3,(H2,33,34,40).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea has a molecular weight of 536.68 g/mol, XLogP of 6.32, 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-phenylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea is sourced from PubChem (CID 69455458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).