1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea

C18H28N4O3 — CID 111503918

IUPAC1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
SMILESCc1cc(C)n(CCCNC(=O)NCC(C)(O)c2cc(C)oc2C)n1
InChIInChI=1S/C18H28N4O3/c1-12-9-13(2)22(21-12)8-6-7-19-17(23)20-11-18(5,24)16-10-14(3)25-15(16)4/h9-10,24H,6-8,11H2,1-5H3,(H2,19,20,23)
InChIKeyRKHSIAWLFTZRLI-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.31
Rot. Bonds7

About 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea (PubChem CID 111503918) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
PubChem CID111503918
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
SMILESCc1cc(C)n(CCCNC(=O)NCC(C)(O)c2cc(C)oc2C)n1
InChIInChI=1S/C18H28N4O3/c1-12-9-13(2)22(21-12)8-6-7-19-17(23)20-11-18(5,24)16-10-14(3)25-15(16)4/h9-10,24H,6-8,11H2,1-5H3,(H2,19,20,23)
InChIKeyRKHSIAWLFTZRLI-UHFFFAOYSA-N
XLogP2.31
TPSA92.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
1-(2,2-dimethylpropyl)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]urea
CID 110747708
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate
CID 115571558
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea
CID 86993163
1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 166207403
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]urea
CID 111478668
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
CID 111478944
3-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 115737982
2-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,3-dimethylbutanamide
CID 115750968
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea
CID 111482799

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea (CID 111503918) is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The canonical SMILES for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea is Cc1cc(C)n(CCCNC(=O)NCC(C)(O)c2cc(C)oc2C)n1.
What is the InChIKey of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The InChIKey is RKHSIAWLFTZRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12-9-13(2)22(21-12)8-6-7-19-17(23)20-11-18(5,24)16-10-14(3)25-15(16)4/h9-10,24H,6-8,11H2,1-5H3,(H2,19,20,23).
What are the key properties of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea has a molecular weight of 348.45 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea is sourced from PubChem (CID 111503918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).