1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea

C14H26N4O2 — CID 111121182

IUPAC1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
SMILESCC(C)C(C)(O)CNC(=O)NCCCc1cnn(C)c1
InChIInChI=1S/C14H26N4O2/c1-11(2)14(3,20)10-16-13(19)15-7-5-6-12-8-17-18(4)9-12/h8-9,11,20H,5-7,10H2,1-4H3,(H2,15,16,19)
InChIKeyMWMSVEVDXKIDCH-UHFFFAOYSA-N
MW282.39 g/mol
LogP1.06
Rot. Bonds7

About 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea

1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea (PubChem CID 111121182) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
PubChem CID111121182
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC Name1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
SMILESCC(C)C(C)(O)CNC(=O)NCCCc1cnn(C)c1
InChIInChI=1S/C14H26N4O2/c1-11(2)14(3,20)10-16-13(19)15-7-5-6-12-8-17-18(4)9-12/h8-9,11,20H,5-7,10H2,1-4H3,(H2,15,16,19)
InChIKeyMWMSVEVDXKIDCH-UHFFFAOYSA-N
XLogP1.06
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 111505788
2,3-dimethyl-1-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol
CID 111118581
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068
1-(2,3-dihydro-1H-inden-2-yl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 86791947
N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide
CID 111384827
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689654
1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea
CID 111475599
(2R)-N-[3-(1-methylpyrazol-4-yl)propyl]-2-phenoxypropanamide
CID 94818590
2,3-dimethyl-1-[(1-methylpyrazol-4-yl)amino]butan-2-ol
CID 114493356
2-amino-N-[3-(1-methylpyrazol-4-yl)propyl]-6-propan-2-ylpyrimidine-4-carboxamide
CID 131925868
2-methyl-5-(1-methylpyrazol-4-yl)pentan-2-ol
CID 164967779
2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid
CID 80689022

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea (CID 111121182) is 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea is CC(C)C(C)(O)CNC(=O)NCCCc1cnn(C)c1.
What is the InChIKey of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea?
The InChIKey is MWMSVEVDXKIDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2/c1-11(2)14(3,20)10-16-13(19)15-7-5-6-12-8-17-18(4)9-12/h8-9,11,20H,5-7,10H2,1-4H3,(H2,15,16,19).
What are the key properties of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea?
1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea has a molecular weight of 282.39 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 111121182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).