methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate

C15H9Cl2F7N4O2S — CID 140512198

IUPACmethyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(S(F)(F)(F)(F)F)cc3Cl)c2N)CC1(F)F
InChIInChI=1S/C15H9Cl2F7N4O2S/c1-30-13(29)14(5-15(14,18)19)10-9(4-25)27-28(12(10)26)11-7(16)2-6(3-8(11)17)31(20,21,22,23)24/h2-3H,5,26H2,1H3
InChIKeyZVPXOWBQTQYQCI-UHFFFAOYSA-N
MW513.22 g/mol
LogP5.74
Rot. Bonds4

About methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate

methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate (PubChem CID 140512198) has the molecular formula C15H9Cl2F7N4O2S and a molecular weight of 513.22 g/mol. Its IUPAC name is methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate
PubChem CID140512198
Molecular FormulaC15H9Cl2F7N4O2S
Molecular Weight513.22 g/mol
Exact Mass511.97
IUPAC Namemethyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(S(F)(F)(F)(F)F)cc3Cl)c2N)CC1(F)F
InChIInChI=1S/C15H9Cl2F7N4O2S/c1-30-13(29)14(5-15(14,18)19)10-9(4-25)27-28(12(10)26)11-7(16)2-6(3-8(11)17)31(20,21,22,23)24/h2-3H,5,26H2,1H3
InChIKeyZVPXOWBQTQYQCI-UHFFFAOYSA-N
XLogP5.74
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.22
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate (CID 140512198) is methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate is COC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(S(F)(F)(F)(F)F)cc3Cl)c2N)CC1(F)F.
What is the InChIKey of methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate?
The InChIKey is ZVPXOWBQTQYQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F7N4O2S/c1-30-13(29)14(5-15(14,18)19)10-9(4-25)27-28(12(10)26)11-7(16)2-6(3-8(11)17)31(20,21,22,23)24/h2-3H,5,26H2,1H3.
What are the key properties of methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate?
methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate has a molecular weight of 513.22 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate is sourced from PubChem (CID 140512198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).