1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea

C14H26N4O2 — CID 111618223

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
SMILESCC(C)n1cc(NC(=O)NCCCC(C)(C)CO)cn1
InChIInChI=1S/C14H26N4O2/c1-11(2)18-9-12(8-16-18)17-13(20)15-7-5-6-14(3,4)10-19/h8-9,11,19H,5-7,10H2,1-4H3,(H2,15,17,20)
InChIKeyKPMCBRUGUIJBIA-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.38
Rot. Bonds7

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea (PubChem CID 111618223) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
PubChem CID111618223
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
SMILESCC(C)n1cc(NC(=O)NCCCC(C)(C)CO)cn1
InChIInChI=1S/C14H26N4O2/c1-11(2)18-9-12(8-16-18)17-13(20)15-7-5-6-14(3,4)10-19/h8-9,11,19H,5-7,10H2,1-4H3,(H2,15,17,20)
InChIKeyKPMCBRUGUIJBIA-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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-(1-propan-2-ylpyrazol-4-yl)urea
CID 111618197
1-(3-hydroxy-4-methylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111618216
1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111926711
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea
CID 111472850
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
CID 111472686
2,2-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide
CID 62999988
(2R)-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 78918579
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 111505194
1-[3-(oxan-2-yl)propyl]-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 75484975
3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 62904639
1-(1-propan-2-ylpyrazol-4-yl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 74235563
1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 111474317

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea (CID 111618223) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea is CC(C)n1cc(NC(=O)NCCCC(C)(C)CO)cn1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea?
The InChIKey is KPMCBRUGUIJBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2/c1-11(2)18-9-12(8-16-18)17-13(20)15-7-5-6-14(3,4)10-19/h8-9,11,19H,5-7,10H2,1-4H3,(H2,15,17,20).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea has a molecular weight of 282.39 g/mol, XLogP of 2.38, 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-propan-2-ylpyrazol-4-yl)urea is sourced from PubChem (CID 111618223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).