1-(1-adamantyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea

C19H30N4O — CID 17270109

IUPAC1-(1-adamantyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
SMILESCc1cc(C)n(CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C19H30N4O/c1-13-6-14(2)23(22-13)5-3-4-20-18(24)21-19-10-15-7-16(11-19)9-17(8-15)12-19/h6,15-17H,3-5,7-12H2,1-2H3,(H2,20,21,24)
InChIKeyOJAVXTMMVXXIOV-UHFFFAOYSA-N
MW330.48 g/mol
LogP3.16
Rot. Bonds5

About 1-(1-adamantyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea

1-(1-adamantyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea (PubChem CID 17270109) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
PubChem CID17270109
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name1-(1-adamantyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
SMILESCc1cc(C)n(CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C19H30N4O/c1-13-6-14(2)23(22-13)5-3-4-20-18(24)21-19-10-15-7-16(11-19)9-17(8-15)12-19/h6,15-17H,3-5,7-12H2,1-2H3,(H2,20,21,24)
InChIKeyOJAVXTMMVXXIOV-UHFFFAOYSA-N
XLogP3.16
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea (CID 17270109) is 1-(1-adamantyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea is Cc1cc(C)n(CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 1-(1-adamantyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The InChIKey is OJAVXTMMVXXIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-13-6-14(2)23(22-13)5-3-4-20-18(24)21-19-10-15-7-16(11-19)9-17(8-15)12-19/h6,15-17H,3-5,7-12H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-(1-adamantyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
1-(1-adamantyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea has a molecular weight of 330.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea is sourced from PubChem (CID 17270109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).