1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea

C16H28N4O3 — CID 87037539

IUPAC1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
SMILESCCCCOCCCNC(=O)Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C16H28N4O3/c1-2-3-8-22-9-5-7-17-16(21)19-14-11-18-20(12-14)13-15-6-4-10-23-15/h11-12,15H,2-10,13H2,1H3,(H2,17,19,21)
InChIKeyROSWDAOXVSAJCR-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.39
Rot. Bonds10

About 1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea

1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea (PubChem CID 87037539) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
PubChem CID87037539
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
SMILESCCCCOCCCNC(=O)Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C16H28N4O3/c1-2-3-8-22-9-5-7-17-16(21)19-14-11-18-20(12-14)13-15-6-4-10-23-15/h11-12,15H,2-10,13H2,1H3,(H2,17,19,21)
InChIKeyROSWDAOXVSAJCR-UHFFFAOYSA-N
XLogP2.39
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87037443
1-(3-cyclohexyloxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87038226
1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 136578353
N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]pentanamide
CID 121145145
1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 136517483
4-(methylamino)-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butanamide
CID 60842431
1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea
CID 121145347
1-(dicyclopropylmethyl)-3-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]urea
CID 96561422
2-bromo-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 107903884
1-[(2,4-dimethylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87038939
1-methoxy-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 75393767
1-(3-methoxy-2,4-dimethylphenyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 136578786

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea (CID 87037539) is 1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea is CCCCOCCCNC(=O)Nc1cnn(CC2CCCO2)c1.
What is the InChIKey of 1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The InChIKey is ROSWDAOXVSAJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-2-3-8-22-9-5-7-17-16(21)19-14-11-18-20(12-14)13-15-6-4-10-23-15/h11-12,15H,2-10,13H2,1H3,(H2,17,19,21).
What are the key properties of 1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea has a molecular weight of 324.43 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 87037539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).