2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide

C9H12ClF3N4 — CID 103370873

IUPAC2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(Cn1nc(C)c(Cl)c1C)C(F)(F)F
InChIInChI=1S/C9H12ClF3N4/c1-4-7(10)5(2)17(16-4)3-6(8(14)15)9(11,12)13/h6H,3H2,1-2H3,(H3,14,15)
InChIKeyNVVSGRXTKRIQBJ-UHFFFAOYSA-N
MW268.67 g/mol
LogP2.27
Rot. Bonds3

About 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide

2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103370873) has the molecular formula C9H12ClF3N4 and a molecular weight of 268.67 g/mol. Its IUPAC name is 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
PubChem CID103370873
Molecular FormulaC9H12ClF3N4
Molecular Weight268.67 g/mol
Exact Mass268.07
IUPAC Name2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(Cn1nc(C)c(Cl)c1C)C(F)(F)F
InChIInChI=1S/C9H12ClF3N4/c1-4-7(10)5(2)17(16-4)3-6(8(14)15)9(11,12)13/h6H,3H2,1-2H3,(H3,14,15)
InChIKeyNVVSGRXTKRIQBJ-UHFFFAOYSA-N
XLogP2.27
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 52.27
H-Bond Donors ≤ 52
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 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide (CID 103370873) is 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(Cn1nc(C)c(Cl)c1C)C(F)(F)F.
What is the InChIKey of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is NVVSGRXTKRIQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N4/c1-4-7(10)5(2)17(16-4)3-6(8(14)15)9(11,12)13/h6H,3H2,1-2H3,(H3,14,15).
What are the key properties of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 268.67 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103370873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).