methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate

C13H9F3N4O2 — CID 162648251

IUPACmethyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N4O2/c1-22-12(21)11-10(18)9(6-17)19-20(11)8-4-2-3-7(5-8)13(14,15)16/h2-5H,18H2,1H3
InChIKeyAHFDQYQAKRVVBO-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.13
Rot. Bonds2

About methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate

methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate (PubChem CID 162648251) has the molecular formula C13H9F3N4O2 and a molecular weight of 310.24 g/mol. Its IUPAC name is methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
PubChem CID162648251
Molecular FormulaC13H9F3N4O2
Molecular Weight310.24 g/mol
Exact Mass310.07
IUPAC Namemethyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N4O2/c1-22-12(21)11-10(18)9(6-17)19-20(11)8-4-2-3-7(5-8)13(14,15)16/h2-5H,18H2,1H3
InChIKeyAHFDQYQAKRVVBO-UHFFFAOYSA-N
XLogP2.13
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate
CID 2775431
ethyl 4-amino-5-cyano-1-phenyl-1H-pyrazole-3-carboxylate
CID 893054
Methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate
CID 134861130
Methyl 4-amino-1-(3-chlorophenyl)-3-cyanopyrazole-5-carboxylate
CID 162649622
Ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
CID 2726195
Methyl 4-amino-3-cyano-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate
CID 162642902
Methyl 4-amino-1-(4-chlorophenyl)-3-cyanopyrazole-5-carboxylate
CID 162646265
Methyl 4-amino-3-cyano-1-(2-ethynylphenyl)pyrazole-5-carboxylate
CID 162646695
Methyl 4-amino-1-(3-bromophenyl)-3-cyanopyrazole-5-carboxylate
CID 162648297
Methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate
CID 162650638
Methyl 4-amino-3-cyano-1-(2-nitrophenyl)pyrazole-5-carboxylate
CID 162656825
Methyl 4-amino-3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
CID 162656922

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate (CID 162648251) is methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate is COC(=O)c1c(N)c(C#N)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The InChIKey is AHFDQYQAKRVVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O2/c1-22-12(21)11-10(18)9(6-17)19-20(11)8-4-2-3-7(5-8)13(14,15)16/h2-5H,18H2,1H3.
What are the key properties of methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate has a molecular weight of 310.24 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 162648251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).