1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea

C12H22N4O2 — CID 111337992

IUPAC1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea
SMILESCCCC(O)CNC(=O)NCCCn1cccn1
InChIInChI=1S/C12H22N4O2/c1-2-5-11(17)10-14-12(18)13-6-3-8-16-9-4-7-15-16/h4,7,9,11,17H,2-3,5-6,8,10H2,1H3,(H2,13,14,18)
InChIKeyKELWBIINYPDEBZ-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.73
Rot. Bonds8

About 1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea

1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea (PubChem CID 111337992) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea
PubChem CID111337992
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea
SMILESCCCC(O)CNC(=O)NCCCn1cccn1
InChIInChI=1S/C12H22N4O2/c1-2-5-11(17)10-14-12(18)13-6-3-8-16-9-4-7-15-16/h4,7,9,11,17H,2-3,5-6,8,10H2,1H3,(H2,13,14,18)
InChIKeyKELWBIINYPDEBZ-UHFFFAOYSA-N
XLogP0.73
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.73
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

2-hydroxy-3-(3-pyrazol-1-ylpropylcarbamoylamino)propanoic acid
CID 113413056
3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
CID 103159909
1-(2-hydroxypentyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 111337934
1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 113223590
3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide
CID 51077805
2-methyl-3-pyrazol-1-yl-N-(3-pyrazol-1-ylpropyl)propanamide
CID 131920894
(2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
CID 114005816
1-(1-cyclopropylethyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47221371
N-propyl-2-(3-pyrazol-1-ylpropylamino)propanamide
CID 113223084
1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(2-pyrazol-1-ylethyl)urea
CID 124855579
5-amino-5-oxo-2-(3-pyrazol-1-ylpropylcarbamoylamino)pentanoic acid
CID 103995727
1-(3-pyrazol-1-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 86931524

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea?
The IUPAC name of 1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea (CID 111337992) is 1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea.
What is the SMILES notation for 1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea?
The canonical SMILES for 1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea is CCCC(O)CNC(=O)NCCCn1cccn1.
What is the InChIKey of 1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea?
The InChIKey is KELWBIINYPDEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-2-5-11(17)10-14-12(18)13-6-3-8-16-9-4-7-15-16/h4,7,9,11,17H,2-3,5-6,8,10H2,1H3,(H2,13,14,18).
What are the key properties of 1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea?
1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea has a molecular weight of 254.33 g/mol, XLogP of 0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea is sourced from PubChem (CID 111337992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).