1-[3-(dimethylamino)propyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]urea

C12H19F3N6O2 — CID 166184949

IUPAC1-[3-(dimethylamino)propyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]urea
SMILESCN(C)CCCNC(=O)NNC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N6O2/c1-20(2)6-3-5-16-11(23)18-17-10(22)8-21-7-4-9(19-21)12(13,14)15/h4,7H,3,5-6,8H2,1-2H3,(H,17,22)(H2,16,18,23)
InChIKeyFIXGLNQFUNVXJE-UHFFFAOYSA-N
MW336.32 g/mol
LogP0.18
Rot. Bonds6

About 1-[3-(dimethylamino)propyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]urea

1-[3-(dimethylamino)propyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]urea (PubChem CID 166184949) has the molecular formula C12H19F3N6O2 and a molecular weight of 336.32 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]urea
PubChem CID166184949
Molecular FormulaC12H19F3N6O2
Molecular Weight336.32 g/mol
Exact Mass336.15
IUPAC Name1-[3-(dimethylamino)propyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]urea
SMILESCN(C)CCCNC(=O)NNC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N6O2/c1-20(2)6-3-5-16-11(23)18-17-10(22)8-21-7-4-9(19-21)12(13,14)15/h4,7H,3,5-6,8H2,1-2H3,(H,17,22)(H2,16,18,23)
InChIKeyFIXGLNQFUNVXJE-UHFFFAOYSA-N
XLogP0.18
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]urea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]urea (CID 166184949) is 1-[3-(dimethylamino)propyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]urea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]urea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]urea is CN(C)CCCNC(=O)NNC(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]urea?
The InChIKey is FIXGLNQFUNVXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N6O2/c1-20(2)6-3-5-16-11(23)18-17-10(22)8-21-7-4-9(19-21)12(13,14)15/h4,7H,3,5-6,8H2,1-2H3,(H,17,22)(H2,16,18,23).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]urea?
1-[3-(dimethylamino)propyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]urea has a molecular weight of 336.32 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]urea is sourced from PubChem (CID 166184949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).