ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate

C13H10ClF3N2O3 — CID 21275112

IUPACethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2ccc(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C13H10ClF3N2O3/c1-2-22-12(21)8-6-18-19(11(8)20)10-4-3-7(5-9(10)14)13(15,16)17/h3-6,18H,2H2,1H3
InChIKeyNXUPPHHRAWMTCM-UHFFFAOYSA-N
MW334.68 g/mol
LogP3.01
Rot. Bonds3

About ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate

ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate (PubChem CID 21275112) has the molecular formula C13H10ClF3N2O3 and a molecular weight of 334.68 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate
PubChem CID21275112
Molecular FormulaC13H10ClF3N2O3
Molecular Weight334.68 g/mol
Exact Mass334.03
IUPAC Nameethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2ccc(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C13H10ClF3N2O3/c1-2-22-12(21)8-6-18-19(11(8)20)10-4-3-7(5-9(10)14)13(15,16)17/h3-6,18H,2H2,1H3
InChIKeyNXUPPHHRAWMTCM-UHFFFAOYSA-N
XLogP3.01
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.68
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate (CID 21275112) is ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate is CCOC(=O)c1c[nH]n(-c2ccc(C(F)(F)F)cc2Cl)c1=O.
What is the InChIKey of ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate?
The InChIKey is NXUPPHHRAWMTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O3/c1-2-22-12(21)8-6-18-19(11(8)20)10-4-3-7(5-9(10)14)13(15,16)17/h3-6,18H,2H2,1H3.
What are the key properties of ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate?
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate has a molecular weight of 334.68 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 21275112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).