1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-phenylpropyl)urea

C24H36N6O2 — CID 74924873

IUPAC1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-phenylpropyl)urea
SMILESCCC1C(=O)NC(n2nc(C(C)(C)C)cc2NC(=O)NCCCc2ccccc2)NC1C
InChIInChI=1S/C24H36N6O2/c1-6-18-16(2)26-22(28-21(18)31)30-20(15-19(29-30)24(3,4)5)27-23(32)25-14-10-13-17-11-8-7-9-12-17/h7-9,11-12,15-16,18,22,26H,6,10,13-14H2,1-5H3,(H,28,31)(H2,25,27,32)
InChIKeyVFWRXABBBAPPHZ-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.53
Rot. Bonds7

About 1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-phenylpropyl)urea

1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-phenylpropyl)urea (PubChem CID 74924873) has the molecular formula C24H36N6O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-phenylpropyl)urea
PubChem CID74924873
Molecular FormulaC24H36N6O2
Molecular Weight440.59 g/mol
Exact Mass440.29
IUPAC Name1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-phenylpropyl)urea
SMILESCCC1C(=O)NC(n2nc(C(C)(C)C)cc2NC(=O)NCCCc2ccccc2)NC1C
InChIInChI=1S/C24H36N6O2/c1-6-18-16(2)26-22(28-21(18)31)30-20(15-19(29-30)24(3,4)5)27-23(32)25-14-10-13-17-11-8-7-9-12-17/h7-9,11-12,15-16,18,22,26H,6,10,13-14H2,1-5H3,(H,28,31)(H2,25,27,32)
InChIKeyVFWRXABBBAPPHZ-UHFFFAOYSA-N
XLogP3.53
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea
CID 74924849
1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-methoxyphenyl)urea
CID 74924870
N-[2-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]-3-phenylpropanamide
CID 74711447
1-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]-3-(4-methylphenyl)urea
CID 74924907
1-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea
CID 74924752
1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-phenylurea
CID 74924579
1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-[(4-chlorophenyl)methyl]urea
CID 74924558
1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea
CID 110891167
1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea
CID 74924556
1-(4-tert-butylphenyl)-3-(3-phenylpropyl)urea
CID 108884934
1-[3-tert-butyl-1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 74924661
1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 74924563

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-phenylpropyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-phenylpropyl)urea (CID 74924873) is 1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-phenylpropyl)urea is CCC1C(=O)NC(n2nc(C(C)(C)C)cc2NC(=O)NCCCc2ccccc2)NC1C.
What is the InChIKey of 1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-phenylpropyl)urea?
The InChIKey is VFWRXABBBAPPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2/c1-6-18-16(2)26-22(28-21(18)31)30-20(15-19(29-30)24(3,4)5)27-23(32)25-14-10-13-17-11-8-7-9-12-17/h7-9,11-12,15-16,18,22,26H,6,10,13-14H2,1-5H3,(H,28,31)(H2,25,27,32).
What are the key properties of 1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-phenylpropyl)urea?
1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-phenylpropyl)urea has a molecular weight of 440.59 g/mol, XLogP of 3.53, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-phenylpropyl)urea is sourced from PubChem (CID 74924873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).