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

C15H26N4O2 — CID 87037443

IUPAC1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
SMILESCCCCCCNC(=O)Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C15H26N4O2/c1-2-3-4-5-8-16-15(20)18-13-10-17-19(11-13)12-14-7-6-9-21-14/h10-11,14H,2-9,12H2,1H3,(H2,16,18,20)
InChIKeyACHBJFRKJBXXIA-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.76
Rot. Bonds8

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

1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea (PubChem CID 87037443) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
PubChem CID87037443
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
SMILESCCCCCCNC(=O)Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C15H26N4O2/c1-2-3-4-5-8-16-15(20)18-13-10-17-19(11-13)12-14-7-6-9-21-14/h10-11,14H,2-9,12H2,1H3,(H2,16,18,20)
InChIKeyACHBJFRKJBXXIA-UHFFFAOYSA-N
XLogP2.76
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87037539
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
1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea
CID 121145347
N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide
CID 129365474
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
4-(methylamino)-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butanamide
CID 60842431
N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide
CID 86863097

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea (CID 87037443) is 1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea is CCCCCCNC(=O)Nc1cnn(CC2CCCO2)c1.
What is the InChIKey of 1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The InChIKey is ACHBJFRKJBXXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-2-3-4-5-8-16-15(20)18-13-10-17-19(11-13)12-14-7-6-9-21-14/h10-11,14H,2-9,12H2,1H3,(H2,16,18,20).
What are the key properties of 1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea has a molecular weight of 294.40 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 87037443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).