1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide

C9H13F3N4O — CID 66275896

IUPAC1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1OC(C)C(F)(F)F
InChIInChI=1S/C9H13F3N4O/c1-4-6(7(13)14)8(16(3)15-4)17-5(2)9(10,11)12/h5H,1-3H3,(H3,13,14)
InChIKeyBZORVJYRYHKGSK-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.34
Rot. Bonds3

About 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide

1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide (PubChem CID 66275896) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide
PubChem CID66275896
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1OC(C)C(F)(F)F
InChIInChI=1S/C9H13F3N4O/c1-4-6(7(13)14)8(16(3)15-4)17-5(2)9(10,11)12/h5H,1-3H3,(H3,13,14)
InChIKeyBZORVJYRYHKGSK-UHFFFAOYSA-N
XLogP1.34
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide?
The IUPAC name of 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide (CID 66275896) is 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide.
What is the SMILES notation for 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide?
The canonical SMILES for 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1OC(C)C(F)(F)F.
What is the InChIKey of 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide?
The InChIKey is BZORVJYRYHKGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-4-6(7(13)14)8(16(3)15-4)17-5(2)9(10,11)12/h5H,1-3H3,(H3,13,14).
What are the key properties of 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide?
1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide has a molecular weight of 250.22 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide is sourced from PubChem (CID 66275896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).