1-(3-imidazol-1-ylpropyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

C13H14F3N5O2 — CID 47492766

IUPAC1-(3-imidazol-1-ylpropyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESO=C(NCCCn1ccnc1)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C13H14F3N5O2/c14-13(15,16)9-6-10(11(22)19-7-9)20-12(23)18-2-1-4-21-5-3-17-8-21/h3,5-8H,1-2,4H2,(H,19,22)(H2,18,20,23)
InChIKeyDZJZPHCKUVWVCF-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.80
Rot. Bonds5

About 1-(3-imidazol-1-ylpropyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

1-(3-imidazol-1-ylpropyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (PubChem CID 47492766) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
PubChem CID47492766
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESO=C(NCCCn1ccnc1)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C13H14F3N5O2/c14-13(15,16)9-6-10(11(22)19-7-9)20-12(23)18-2-1-4-21-5-3-17-8-21/h3,5-8H,1-2,4H2,(H,19,22)(H2,18,20,23)
InChIKeyDZJZPHCKUVWVCF-UHFFFAOYSA-N
XLogP1.80
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (CID 47492766) is 1-(3-imidazol-1-ylpropyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is O=C(NCCCn1ccnc1)Nc1cc(C(F)(F)F)c[nH]c1=O.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The InChIKey is DZJZPHCKUVWVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c14-13(15,16)9-6-10(11(22)19-7-9)20-12(23)18-2-1-4-21-5-3-17-8-21/h3,5-8H,1-2,4H2,(H,19,22)(H2,18,20,23).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
1-(3-imidazol-1-ylpropyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea has a molecular weight of 329.28 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is sourced from PubChem (CID 47492766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).