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

C22H16Cl2F6N4O2S — CID 140516318

IUPACmethyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(2-fluorophenyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(S(F)(F)(F)(F)F)cc3Cl)c2NCc2ccccc2F)CC1
InChIInChI=1S/C22H16Cl2F6N4O2S/c1-36-21(35)22(6-7-22)18-17(10-31)33-34(20(18)32-11-12-4-2-3-5-16(12)25)19-14(23)8-13(9-15(19)24)37(26,27,28,29)30/h2-5,8-9,32H,6-7,11H2,1H3
InChIKeyRIQZJECYXQENIZ-UHFFFAOYSA-N
MW585.36 g/mol
LogP7.66
Rot. Bonds7

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

methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(2-fluorophenyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 140516318) has the molecular formula C22H16Cl2F6N4O2S and a molecular weight of 585.36 g/mol. Its IUPAC name is methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(2-fluorophenyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(2-fluorophenyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate
PubChem CID140516318
Molecular FormulaC22H16Cl2F6N4O2S
Molecular Weight585.36 g/mol
Exact Mass584.03
IUPAC Namemethyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(2-fluorophenyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(S(F)(F)(F)(F)F)cc3Cl)c2NCc2ccccc2F)CC1
InChIInChI=1S/C22H16Cl2F6N4O2S/c1-36-21(35)22(6-7-22)18-17(10-31)33-34(20(18)32-11-12-4-2-3-5-16(12)25)19-14(23)8-13(9-15(19)24)37(26,27,28,29)30/h2-5,8-9,32H,6-7,11H2,1H3
InChIKeyRIQZJECYXQENIZ-UHFFFAOYSA-N
XLogP7.66
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.36
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(2-fluorophenyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(2-fluorophenyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate (CID 140516318) is methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(2-fluorophenyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(2-fluorophenyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(2-fluorophenyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(S(F)(F)(F)(F)F)cc3Cl)c2NCc2ccccc2F)CC1.
What is the InChIKey of methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(2-fluorophenyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is RIQZJECYXQENIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F6N4O2S/c1-36-21(35)22(6-7-22)18-17(10-31)33-34(20(18)32-11-12-4-2-3-5-16(12)25)19-14(23)8-13(9-15(19)24)37(26,27,28,29)30/h2-5,8-9,32H,6-7,11H2,1H3.
What are the key properties of methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(2-fluorophenyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate?
methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(2-fluorophenyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 585.36 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(2-fluorophenyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 140516318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).