1-(4-carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea

C8H11F3N6O — CID 136930668

IUPAC1-(4-carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
SMILES[H]/N=C(\N)c1cnn(C)c1NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H11F3N6O/c1-17-6(4(2-15-17)5(12)13)16-7(18)14-3-8(9,10)11/h2H,3H2,1H3,(H3,12,13)(H2,14,16,18)
InChIKeyGZNNLVBGYUPUHE-UHFFFAOYSA-N
MW264.21 g/mol
LogP0.39
Rot. Bonds3

About 1-(4-carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea

1-(4-carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 136930668) has the molecular formula C8H11F3N6O and a molecular weight of 264.21 g/mol. Its IUPAC name is 1-(4-carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(4-carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID136930668
Molecular FormulaC8H11F3N6O
Molecular Weight264.21 g/mol
Exact Mass264.09
IUPAC Name1-(4-carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
SMILES[H]/N=C(\N)c1cnn(C)c1NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H11F3N6O/c1-17-6(4(2-15-17)5(12)13)16-7(18)14-3-8(9,10)11/h2H,3H2,1H3,(H3,12,13)(H2,14,16,18)
InChIKeyGZNNLVBGYUPUHE-UHFFFAOYSA-N
XLogP0.39
TPSA108.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(4-carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea (CID 136930668) is 1-(4-carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(4-carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(4-carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea is [H]/N=C(\N)c1cnn(C)c1NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(4-carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is GZNNLVBGYUPUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N6O/c1-17-6(4(2-15-17)5(12)13)16-7(18)14-3-8(9,10)11/h2H,3H2,1H3,(H3,12,13)(H2,14,16,18).
What are the key properties of 1-(4-carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(4-carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 264.21 g/mol, XLogP of 0.39, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 136930668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).