ethyl 1-[4-(methanesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C14H14F3N3O4S — CID 22288382

IUPACethyl 1-[4-(methanesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NS(C)(=O)=O)cc2)c1C(F)(F)F
InChIInChI=1S/C14H14F3N3O4S/c1-3-24-13(21)11-8-18-20(12(11)14(15,16)17)10-6-4-9(5-7-10)19-25(2,22)23/h4-8,19H,3H2,1-2H3
InChIKeyAKPSNTZOPQLOTC-UHFFFAOYSA-N
MW377.34 g/mol
LogP2.44
Rot. Bonds5

About ethyl 1-[4-(methanesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-(methanesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 22288382) has the molecular formula C14H14F3N3O4S and a molecular weight of 377.34 g/mol. Its IUPAC name is ethyl 1-[4-(methanesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(methanesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID22288382
Molecular FormulaC14H14F3N3O4S
Molecular Weight377.34 g/mol
Exact Mass377.07
IUPAC Nameethyl 1-[4-(methanesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NS(C)(=O)=O)cc2)c1C(F)(F)F
InChIInChI=1S/C14H14F3N3O4S/c1-3-24-13(21)11-8-18-20(12(11)14(15,16)17)10-6-4-9(5-7-10)19-25(2,22)23/h4-8,19H,3H2,1-2H3
InChIKeyAKPSNTZOPQLOTC-UHFFFAOYSA-N
XLogP2.44
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(methanesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(methanesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 22288382) is ethyl 1-[4-(methanesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(methanesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(methanesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NS(C)(=O)=O)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-(methanesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is AKPSNTZOPQLOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4S/c1-3-24-13(21)11-8-18-20(12(11)14(15,16)17)10-6-4-9(5-7-10)19-25(2,22)23/h4-8,19H,3H2,1-2H3.
What are the key properties of ethyl 1-[4-(methanesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-(methanesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 377.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(methanesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 22288382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).