1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine

C5H6F3N5 — CID 118132108

IUPAC1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine
SMILES[H]/N=C(\N)N(c1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C5H6F3N5/c6-5(7,8)13(4(9)10)3-1-2-11-12-3/h1-2H,(H3,9,10)(H,11,12)
InChIKeyIRQGWROLTKNCQE-UHFFFAOYSA-N
MW193.13 g/mol
LogP0.63
Rot. Bonds1

About 1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine

1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine (PubChem CID 118132108) has the molecular formula C5H6F3N5 and a molecular weight of 193.13 g/mol. Its IUPAC name is 1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine.

Molecular Properties

Compound Name1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine
PubChem CID118132108
Molecular FormulaC5H6F3N5
Molecular Weight193.13 g/mol
Exact Mass193.06
IUPAC Name1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine
SMILES[H]/N=C(\N)N(c1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C5H6F3N5/c6-5(7,8)13(4(9)10)3-1-2-11-12-3/h1-2H,(H3,9,10)(H,11,12)
InChIKeyIRQGWROLTKNCQE-UHFFFAOYSA-N
XLogP0.63
TPSA81.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine?
The IUPAC name of 1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine (CID 118132108) is 1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine.
What is the SMILES notation for 1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine?
The canonical SMILES for 1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine is [H]/N=C(\N)N(c1ccn[nH]1)C(F)(F)F.
What is the InChIKey of 1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine?
The InChIKey is IRQGWROLTKNCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N5/c6-5(7,8)13(4(9)10)3-1-2-11-12-3/h1-2H,(H3,9,10)(H,11,12).
What are the key properties of 1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine?
1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine has a molecular weight of 193.13 g/mol, XLogP of 0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine is sourced from PubChem (CID 118132108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).