methyl 5-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

C12H9ClF3N3O2 — CID 13050496

IUPACmethyl 5-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(Cl)cc2C(F)(F)F)c1N
InChIInChI=1S/C12H9ClF3N3O2/c1-21-11(20)7-5-18-19(10(7)17)9-3-2-6(13)4-8(9)12(14,15)16/h2-5H,17H2,1H3
InChIKeyPYFRWWLMOXZFPA-UHFFFAOYSA-N
MW319.67 g/mol
LogP2.91
Rot. Bonds2

About methyl 5-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

methyl 5-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (PubChem CID 13050496) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is methyl 5-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
PubChem CID13050496
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Namemethyl 5-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(Cl)cc2C(F)(F)F)c1N
InChIInChI=1S/C12H9ClF3N3O2/c1-21-11(20)7-5-18-19(10(7)17)9-3-2-6(13)4-8(9)12(14,15)16/h2-5H,17H2,1H3
InChIKeyPYFRWWLMOXZFPA-UHFFFAOYSA-N
XLogP2.91
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (CID 13050496) is methyl 5-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccc(Cl)cc2C(F)(F)F)c1N.
What is the InChIKey of methyl 5-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is PYFRWWLMOXZFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c1-21-11(20)7-5-18-19(10(7)17)9-3-2-6(13)4-8(9)12(14,15)16/h2-5H,17H2,1H3.
What are the key properties of methyl 5-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
methyl 5-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 319.67 g/mol, XLogP of 2.91, 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-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 13050496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).