methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate

C19H14Cl2F7N5O3S — CID 143691685

IUPACmethyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate
SMILESCOC(=O)N(c1c(C2(C(N)=O)CC2(F)F)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl)C1CC1
InChIInChI=1S/C19H14Cl2F7N5O3S/c1-36-17(35)32(8-2-3-8)15-13(18(16(30)34)7-19(18,22)23)12(6-29)31-33(15)14-10(20)4-9(5-11(14)21)37(24,25,26,27)28/h4-5,8H,2-3,7H2,1H3,(H2,30,34)
InChIKeyIOGLDMLDUPPAMX-UHFFFAOYSA-N
MW596.31 g/mol
LogP6.21
Rot. Bonds6

About methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate

methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate (PubChem CID 143691685) has the molecular formula C19H14Cl2F7N5O3S and a molecular weight of 596.31 g/mol. Its IUPAC name is methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate
PubChem CID143691685
Molecular FormulaC19H14Cl2F7N5O3S
Molecular Weight596.31 g/mol
Exact Mass595.01
IUPAC Namemethyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate
SMILESCOC(=O)N(c1c(C2(C(N)=O)CC2(F)F)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl)C1CC1
InChIInChI=1S/C19H14Cl2F7N5O3S/c1-36-17(35)32(8-2-3-8)15-13(18(16(30)34)7-19(18,22)23)12(6-29)31-33(15)14-10(20)4-9(5-11(14)21)37(24,25,26,27)28/h4-5,8H,2-3,7H2,1H3,(H2,30,34)
InChIKeyIOGLDMLDUPPAMX-UHFFFAOYSA-N
XLogP6.21
TPSA114.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.31
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate?
The IUPAC name of methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate (CID 143691685) is methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate.
What is the SMILES notation for methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate?
The canonical SMILES for methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate is COC(=O)N(c1c(C2(C(N)=O)CC2(F)F)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl)C1CC1.
What is the InChIKey of methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate?
The InChIKey is IOGLDMLDUPPAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F7N5O3S/c1-36-17(35)32(8-2-3-8)15-13(18(16(30)34)7-19(18,22)23)12(6-29)31-33(15)14-10(20)4-9(5-11(14)21)37(24,25,26,27)28/h4-5,8H,2-3,7H2,1H3,(H2,30,34).
What are the key properties of methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate?
methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate has a molecular weight of 596.31 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N-cyclopropylcarbamate is sourced from PubChem (CID 143691685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).