1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea

C24H30N4O2 — CID 86902383

IUPAC1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea
SMILESCCCOCc1ccccc1CNC(=O)Nc1cccc(Cn2nc(C)cc2C)c1
InChIInChI=1S/C24H30N4O2/c1-4-12-30-17-22-10-6-5-9-21(22)15-25-24(29)26-23-11-7-8-20(14-23)16-28-19(3)13-18(2)27-28/h5-11,13-14H,4,12,15-17H2,1-3H3,(H2,25,26,29)
InChIKeyLVHQTIYOMCLDID-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.80
Rot. Bonds9

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

1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea (PubChem CID 86902383) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea
PubChem CID86902383
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea
SMILESCCCOCc1ccccc1CNC(=O)Nc1cccc(Cn2nc(C)cc2C)c1
InChIInChI=1S/C24H30N4O2/c1-4-12-30-17-22-10-6-5-9-21(22)15-25-24(29)26-23-11-7-8-20(14-23)16-28-19(3)13-18(2)27-28/h5-11,13-14H,4,12,15-17H2,1-3H3,(H2,25,26,29)
InChIKeyLVHQTIYOMCLDID-UHFFFAOYSA-N
XLogP4.80
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)methyl]phenyl]-3-[(2R)-2-hydroxy-3-methylbutyl]urea
CID 95775635
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 86902338
N'-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-ethylbutanediamide
CID 146087761
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 86902460
1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea
CID 86902399
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea
CID 78890483
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 86902514
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea
CID 86902415
trans-(1S,2S)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 95617250
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 51102569
4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266221
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519175

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea (CID 86902383) is 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea is CCCOCc1ccccc1CNC(=O)Nc1cccc(Cn2nc(C)cc2C)c1.
What is the InChIKey of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea?
The InChIKey is LVHQTIYOMCLDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-4-12-30-17-22-10-6-5-9-21(22)15-25-24(29)26-23-11-7-8-20(14-23)16-28-19(3)13-18(2)27-28/h5-11,13-14H,4,12,15-17H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea?
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea has a molecular weight of 406.53 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 86902383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).