1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea

C13H24N4O2 — CID 111505194

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)NCCCC(C)(C)CO)cn1
InChIInChI=1S/C13H24N4O2/c1-13(2,10-18)5-4-6-14-12(19)15-7-11-8-16-17(3)9-11/h8-9,18H,4-7,10H2,1-3H3,(H2,14,15,19)
InChIKeyGGIQSBGMAAWLOX-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.02
Rot. Bonds7

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 111505194) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID111505194
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)NCCCC(C)(C)CO)cn1
InChIInChI=1S/C13H24N4O2/c1-13(2,10-18)5-4-6-14-12(19)15-7-11-8-16-17(3)9-11/h8-9,18H,4-7,10H2,1-3H3,(H2,14,15,19)
InChIKeyGGIQSBGMAAWLOX-UHFFFAOYSA-N
XLogP1.02
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 111505788
1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 111505043
2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol
CID 81411652
2-(ethylamino)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 62836683
1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 111505196
2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82820912
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 111504347
1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111618223
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
CID 11694780
2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 65301891
1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 111121182
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 111505194) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea is Cn1cc(CNC(=O)NCCCC(C)(C)CO)cn1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is GGIQSBGMAAWLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-13(2,10-18)5-4-6-14-12(19)15-7-11-8-16-17(3)9-11/h8-9,18H,4-7,10H2,1-3H3,(H2,14,15,19).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 268.36 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 111505194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).