1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

C8H12F3N5O — CID 103993078

IUPAC1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1ncc(CNC(=O)NCC(F)(F)F)c1N
InChIInChI=1S/C8H12F3N5O/c1-16-6(12)5(3-15-16)2-13-7(17)14-4-8(9,10)11/h3H,2,4,12H2,1H3,(H2,13,14,17)
InChIKeyGBOIGXLEQDKTPS-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.36
Rot. Bonds3

About 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 103993078) has the molecular formula C8H12F3N5O and a molecular weight of 251.21 g/mol. Its IUPAC name is 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID103993078
Molecular FormulaC8H12F3N5O
Molecular Weight251.21 g/mol
Exact Mass251.10
IUPAC Name1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1ncc(CNC(=O)NCC(F)(F)F)c1N
InChIInChI=1S/C8H12F3N5O/c1-16-6(12)5(3-15-16)2-13-7(17)14-4-8(9,10)11/h3H,2,4,12H2,1H3,(H2,13,14,17)
InChIKeyGBOIGXLEQDKTPS-UHFFFAOYSA-N
XLogP0.36
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 103993078) is 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is Cn1ncc(CNC(=O)NCC(F)(F)F)c1N.
What is the InChIKey of 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is GBOIGXLEQDKTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N5O/c1-16-6(12)5(3-15-16)2-13-7(17)14-4-8(9,10)11/h3H,2,4,12H2,1H3,(H2,13,14,17).
What are the key properties of 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 251.21 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 103993078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).