1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea

C13H14F3N5O — CID 25148594

IUPAC1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea
SMILESCNC(=O)N(C)c1c(N)c(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C13H14F3N5O/c1-18-12(22)20(2)11-9(17)10(13(14,15)16)19-21(11)8-6-4-3-5-7-8/h3-7H,17H2,1-2H3,(H,18,22)
InChIKeyDHBBRGJMRVKQFU-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.25
Rot. Bonds2

About 1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea

1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea (PubChem CID 25148594) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea
PubChem CID25148594
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea
SMILESCNC(=O)N(C)c1c(N)c(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C13H14F3N5O/c1-18-12(22)20(2)11-9(17)10(13(14,15)16)19-21(11)8-6-4-3-5-7-8/h3-7H,17H2,1-2H3,(H,18,22)
InChIKeyDHBBRGJMRVKQFU-UHFFFAOYSA-N
XLogP2.25
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea?
The IUPAC name of 1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea (CID 25148594) is 1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea is CNC(=O)N(C)c1c(N)c(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of 1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea?
The InChIKey is DHBBRGJMRVKQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O/c1-18-12(22)20(2)11-9(17)10(13(14,15)16)19-21(11)8-6-4-3-5-7-8/h3-7H,17H2,1-2H3,(H,18,22).
What are the key properties of 1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea?
1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea has a molecular weight of 313.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-dimethylurea is sourced from PubChem (CID 25148594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).