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

C7H9F3N6O — CID 136980138

IUPAC1-(4-carbamimidoyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
SMILES[H]/N=C(\N)c1cn[nH]c1NC(=O)NCC(F)(F)F
InChIInChI=1S/C7H9F3N6O/c8-7(9,10)2-13-6(17)15-5-3(4(11)12)1-14-16-5/h1H,2H2,(H3,11,12)(H3,13,14,15,16,17)
InChIKeyPWWBOAOUKNDGHI-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.38
Rot. Bonds3

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

1-(4-carbamimidoyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 136980138) has the molecular formula C7H9F3N6O and a molecular weight of 250.18 g/mol. Its IUPAC name is 1-(4-carbamimidoyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(4-carbamimidoyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID136980138
Molecular FormulaC7H9F3N6O
Molecular Weight250.18 g/mol
Exact Mass250.08
IUPAC Name1-(4-carbamimidoyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
SMILES[H]/N=C(\N)c1cn[nH]c1NC(=O)NCC(F)(F)F
InChIInChI=1S/C7H9F3N6O/c8-7(9,10)2-13-6(17)15-5-3(4(11)12)1-14-16-5/h1H,2H2,(H3,11,12)(H3,13,14,15,16,17)
InChIKeyPWWBOAOUKNDGHI-UHFFFAOYSA-N
XLogP0.38
TPSA119.68 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(4-carbamimidoyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea (CID 136980138) is 1-(4-carbamimidoyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(4-carbamimidoyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(4-carbamimidoyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea is [H]/N=C(\N)c1cn[nH]c1NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(4-carbamimidoyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is PWWBOAOUKNDGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N6O/c8-7(9,10)2-13-6(17)15-5-3(4(11)12)1-14-16-5/h1H,2H2,(H3,11,12)(H3,13,14,15,16,17).
What are the key properties of 1-(4-carbamimidoyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(4-carbamimidoyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 250.18 g/mol, XLogP of 0.38, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamimidoyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 136980138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).