3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide

C14H17FN4 — CID 61226960

IUPAC3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2nc(C)c(C)c2C)c(F)c1
InChIInChI=1S/C14H17FN4/c1-8-9(2)18-19(10(8)3)7-12-5-4-11(14(16)17)6-13(12)15/h4-6H,7H2,1-3H3,(H3,16,17)
InChIKeyDYIHBCTYIZQAGC-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.28
Rot. Bonds3

About 3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide

3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide (PubChem CID 61226960) has the molecular formula C14H17FN4 and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide
PubChem CID61226960
Molecular FormulaC14H17FN4
Molecular Weight260.32 g/mol
Exact Mass260.14
IUPAC Name3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2nc(C)c(C)c2C)c(F)c1
InChIInChI=1S/C14H17FN4/c1-8-9(2)18-19(10(8)3)7-12-5-4-11(14(16)17)6-13(12)15/h4-6H,7H2,1-3H3,(H3,16,17)
InChIKeyDYIHBCTYIZQAGC-UHFFFAOYSA-N
XLogP2.28
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.28
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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Related Compounds

4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483656
3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide
CID 24691944
3-fluoro-4-(indazol-1-ylmethyl)benzenecarboximidamide
CID 62141885
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-3-fluorobenzenecarboximidamide
CID 79188251
4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61237223
[5-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 63289261
3-fluoro-4-[(4-propylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 24709254
4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide
CID 64763952
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorobenzenecarboximidamide
CID 55038602
2-methoxy-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 65340092
3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 60885148
3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 55130589

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide (CID 61226960) is 3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cn2nc(C)c(C)c2C)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide?
The InChIKey is DYIHBCTYIZQAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4/c1-8-9(2)18-19(10(8)3)7-12-5-4-11(14(16)17)6-13(12)15/h4-6H,7H2,1-3H3,(H3,16,17).
What are the key properties of 3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide?
3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide has a molecular weight of 260.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 61226960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).