1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea

C20H30N4O3 — CID 86996696

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
SMILESCOCCOc1ccc(CNC(=O)NCC(C)Cn2nc(C)cc2C)cc1
InChIInChI=1S/C20H30N4O3/c1-15(14-24-17(3)11-16(2)23-24)12-21-20(25)22-13-18-5-7-19(8-6-18)27-10-9-26-4/h5-8,11,15H,9-10,12-14H2,1-4H3,(H2,21,22,25)
InChIKeyXMIYRNCPVBNOBF-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.66
Rot. Bonds10

About 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea (PubChem CID 86996696) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
PubChem CID86996696
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
SMILESCOCCOc1ccc(CNC(=O)NCC(C)Cn2nc(C)cc2C)cc1
InChIInChI=1S/C20H30N4O3/c1-15(14-24-17(3)11-16(2)23-24)12-21-20(25)22-13-18-5-7-19(8-6-18)27-10-9-26-4/h5-8,11,15H,9-10,12-14H2,1-4H3,(H2,21,22,25)
InChIKeyXMIYRNCPVBNOBF-UHFFFAOYSA-N
XLogP2.66
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.66
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

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea
CID 87004124
4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide
CID 86995154
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870823
1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 51959587
1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 94047921
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-methoxyethyl)-6-oxopyridazine-3-carboxamide
CID 94028973
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618588
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111119580
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936610
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-(2-methylphenyl)acetamide
CID 94181374
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111504956
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]furan-2-carboxamide
CID 94182049

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea (CID 86996696) is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea is COCCOc1ccc(CNC(=O)NCC(C)Cn2nc(C)cc2C)cc1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea?
The InChIKey is XMIYRNCPVBNOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-15(14-24-17(3)11-16(2)23-24)12-21-20(25)22-13-18-5-7-19(8-6-18)27-10-9-26-4/h5-8,11,15H,9-10,12-14H2,1-4H3,(H2,21,22,25).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea?
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea has a molecular weight of 374.49 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea is sourced from PubChem (CID 86996696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).