methyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

C12H12FN3O2 — CID 20888103

IUPACmethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(C)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C12H12FN3O2/c1-7-10(12(17)18-2)11(14)16(15-7)9-5-3-8(13)4-6-9/h3-6H,14H2,1-2H3
InChIKeyDRHPHZKELWZQPH-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.69
Rot. Bonds2

About methyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

methyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 20888103) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is methyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID20888103
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Namemethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(C)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C12H12FN3O2/c1-7-10(12(17)18-2)11(14)16(15-7)9-5-3-8(13)4-6-9/h3-6H,14H2,1-2H3
InChIKeyDRHPHZKELWZQPH-UHFFFAOYSA-N
XLogP1.69
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 656964
1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656966
Methyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CID 4191879
ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 688689
ethyl 5-amino-1-benzyl-3-methyl-1H-pyrazole-4-carboxylate
CID 692341
3-amino-2,6-diphenylpyrano[4,3-c]pyrazol-4(2H)-one
CID 902166
3-amino-6-(4-methylphenyl)-2-phenylpyrano[4,3-c]pyrazol-4(2H)-one
CID 902164
5-amino-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 10774442
5-Methyl-3-(4-trifluoromethyl-phenylamino)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 10710291
Methyl 5-methyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 13663950
ethyl 5-amino-1-(2-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 4366863
Methyl 5-amino-3-methyl-1-phenylpyrazole-4-carboxylate
CID 5309817

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (CID 20888103) is methyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is COC(=O)c1c(C)nn(-c2ccc(F)cc2)c1N.
What is the InChIKey of methyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is DRHPHZKELWZQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-7-10(12(17)18-2)11(14)16(15-7)9-5-3-8(13)4-6-9/h3-6H,14H2,1-2H3.
What are the key properties of methyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
methyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 249.25 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 20888103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).