1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea

C22H33N5O2 — CID 71305041

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCCN2CCOCC2)cc1
InChIInChI=1S/C22H33N5O2/c1-17-6-8-18(9-7-17)27-20(16-19(25-27)22(2,3)4)24-21(28)23-10-5-11-26-12-14-29-15-13-26/h6-9,16H,5,10-15H2,1-4H3,(H2,23,24,28)
InChIKeyLCMQASKUJYHHDV-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.32
Rot. Bonds6

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea (PubChem CID 71305041) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea
PubChem CID71305041
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCCN2CCOCC2)cc1
InChIInChI=1S/C22H33N5O2/c1-17-6-8-18(9-7-17)27-20(16-19(25-27)22(2,3)4)24-21(28)23-10-5-11-26-12-14-29-15-13-26/h6-9,16H,5,10-15H2,1-4H3,(H2,23,24,28)
InChIKeyLCMQASKUJYHHDV-UHFFFAOYSA-N
XLogP3.32
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylurea
CID 10871761
Tert-Butyl [3-({[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]carbamoyl}amino)propyl]carbamate
CID 71305045
1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-p-tolylurea
CID 1052080
1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(3-morpholin-4-yl-propyl)-naphthalen-1-yl]-urea
CID 9871518
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea
CID 9916130
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea
CID 9929096
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(4-morpholin-4-ylphenyl)naphthalen-1-yl]urea
CID 10196566
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[3-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea
CID 10289843
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-morpholin-4-ylethyl)phenyl]naphthalen-1-yl]urea
CID 10289929
1-Benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
CID 11057181
N-(3-tert-Butyl-1-methyl-5-pyrazolyl)-N'-(4-(4-acetaminophenyl)methylphenyl)urea
CID 44286313
2-amino-N-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzyl)acetamide
CID 49862286

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea (CID 71305041) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCCN2CCOCC2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea?
The InChIKey is LCMQASKUJYHHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-17-6-8-18(9-7-17)27-20(16-19(25-27)22(2,3)4)24-21(28)23-10-5-11-26-12-14-29-15-13-26/h6-9,16H,5,10-15H2,1-4H3,(H2,23,24,28).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea has a molecular weight of 399.54 g/mol, XLogP of 3.32, 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-(4-methylphenyl)pyrazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 71305041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).