ethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate

C19H15Cl2F6N5O4S — CID 90450015

IUPACethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(S(=O)(=O)C(F)(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H15Cl2F6N5O4S/c1-2-36-17(33)31-5-3-30(4-6-31)16-15(37(34,35)19(25,26)27)13(9-28)29-32(16)14-11(20)7-10(8-12(14)21)18(22,23)24/h7-8H,2-6H2,1H3
InChIKeyCTLZFPWORIFCAX-UHFFFAOYSA-N
MW594.32 g/mol
LogP4.64
Rot. Bonds4

About ethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate

ethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate (PubChem CID 90450015) has the molecular formula C19H15Cl2F6N5O4S and a molecular weight of 594.32 g/mol. Its IUPAC name is ethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate
PubChem CID90450015
Molecular FormulaC19H15Cl2F6N5O4S
Molecular Weight594.32 g/mol
Exact Mass593.01
IUPAC Nameethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(S(=O)(=O)C(F)(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H15Cl2F6N5O4S/c1-2-36-17(33)31-5-3-30(4-6-31)16-15(37(34,35)19(25,26)27)13(9-28)29-32(16)14-11(20)7-10(8-12(14)21)18(22,23)24/h7-8H,2-6H2,1H3
InChIKeyCTLZFPWORIFCAX-UHFFFAOYSA-N
XLogP4.64
TPSA108.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.32
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate (CID 90450015) is ethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(S(=O)(=O)C(F)(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of ethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate?
The InChIKey is CTLZFPWORIFCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F6N5O4S/c1-2-36-17(33)31-5-3-30(4-6-31)16-15(37(34,35)19(25,26)27)13(9-28)29-32(16)14-11(20)7-10(8-12(14)21)18(22,23)24/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate?
ethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate has a molecular weight of 594.32 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90450015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).