1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea

C19H28N4O — CID 166207403

IUPAC1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
SMILESCc1cc(C)n(CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H28N4O/c1-14-13-15(2)23(22-14)12-6-11-20-18(24)21-17-9-7-16(8-10-17)19(3,4)5/h7-10,13H,6,11-12H2,1-5H3,(H2,20,21,24)
InChIKeyDXGUYZPSLIXEMJ-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.01
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea

1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea (PubChem CID 166207403) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
PubChem CID166207403
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
SMILESCc1cc(C)n(CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H28N4O/c1-14-13-15(2)23(22-14)12-6-11-20-18(24)21-17-9-7-16(8-10-17)19(3,4)5/h7-10,13H,6,11-12H2,1-5H3,(H2,20,21,24)
InChIKeyDXGUYZPSLIXEMJ-UHFFFAOYSA-N
XLogP4.01
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 86987752
1-(4-chlorophenyl)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]urea
CID 35766516
N-(4-tert-butylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 27285546
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea
CID 78879671
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid
CID 114537305
1-(4-chlorophenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19333992
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate
CID 115571558
2-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,3-dimethylbutanamide
CID 115750968
3-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 115737982

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea (CID 166207403) is 1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea is Cc1cc(C)n(CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The InChIKey is DXGUYZPSLIXEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-14-13-15(2)23(22-14)12-6-11-20-18(24)21-17-9-7-16(8-10-17)19(3,4)5/h7-10,13H,6,11-12H2,1-5H3,(H2,20,21,24).
What are the key properties of 1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea has a molecular weight of 328.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea is sourced from PubChem (CID 166207403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).