1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea

C18H26N4O2 — CID 111474317

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
SMILESCC(C)(CO)CCCNC(=O)Nc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C18H26N4O2/c1-18(2,14-23)9-3-10-19-17(24)21-16-7-5-15(6-8-16)13-22-12-4-11-20-22/h4-8,11-12,23H,3,9-10,13-14H2,1-2H3,(H2,19,21,24)
InChIKeyUFPDAZHRHKKTKK-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.85
Rot. Bonds8

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea (PubChem CID 111474317) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
PubChem CID111474317
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
SMILESCC(C)(CO)CCCNC(=O)Nc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C18H26N4O2/c1-18(2,14-23)9-3-10-19-17(24)21-16-7-5-15(6-8-16)13-22-12-4-11-20-22/h4-8,11-12,23H,3,9-10,13-14H2,1-2H3,(H2,19,21,24)
InChIKeyUFPDAZHRHKKTKK-UHFFFAOYSA-N
XLogP2.85
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.85
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-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
CID 111472686
N-propyl-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbamoylamino]acetamide
CID 60591643
1-(4-propylphenyl)-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 112824919
1-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 47442545
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea
CID 111472850
1-(1-hydroxy-4-methylpentan-2-yl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 111424876
2-amino-2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide
CID 79804775
2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47353024
5-hydroxy-N-[4-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 79199425
1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111618223
1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 111474629
1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 111618292

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea (CID 111474317) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea is CC(C)(CO)CCCNC(=O)Nc1ccc(Cn2cccn2)cc1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea?
The InChIKey is UFPDAZHRHKKTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-18(2,14-23)9-3-10-19-17(24)21-16-7-5-15(6-8-16)13-22-12-4-11-20-22/h4-8,11-12,23H,3,9-10,13-14H2,1-2H3,(H2,19,21,24).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea has a molecular weight of 330.43 g/mol, XLogP of 2.85, 8 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-[4-(pyrazol-1-ylmethyl)phenyl]urea is sourced from PubChem (CID 111474317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).