methyl 2-[1-[(4-amino-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate

C15H18FN3O2 — CID 66707516

IUPACmethyl 2-[1-[(4-amino-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)nn(Cc2ccc(N)cc2F)c1C
InChIInChI=1S/C15H18FN3O2/c1-9-13(7-15(20)21-3)10(2)19(18-9)8-11-4-5-12(17)6-14(11)16/h4-6H,7-8,17H2,1-3H3
InChIKeyLLPCPLUPCKWWFS-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.99
Rot. Bonds4

About methyl 2-[1-[(4-amino-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate

methyl 2-[1-[(4-amino-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 66707516) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl 2-[1-[(4-amino-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-amino-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID66707516
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Namemethyl 2-[1-[(4-amino-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)nn(Cc2ccc(N)cc2F)c1C
InChIInChI=1S/C15H18FN3O2/c1-9-13(7-15(20)21-3)10(2)19(18-9)8-11-4-5-12(17)6-14(11)16/h4-6H,7-8,17H2,1-3H3
InChIKeyLLPCPLUPCKWWFS-UHFFFAOYSA-N
XLogP1.99
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-amino-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[1-[(4-amino-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate (CID 66707516) is methyl 2-[1-[(4-amino-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-amino-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[(4-amino-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate is COC(=O)Cc1c(C)nn(Cc2ccc(N)cc2F)c1C.
What is the InChIKey of methyl 2-[1-[(4-amino-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is LLPCPLUPCKWWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-9-13(7-15(20)21-3)10(2)19(18-9)8-11-4-5-12(17)6-14(11)16/h4-6H,7-8,17H2,1-3H3.
What are the key properties of methyl 2-[1-[(4-amino-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate?
methyl 2-[1-[(4-amino-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 291.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-amino-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 66707516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).