[1-(fluoromethyl)cyclopropyl]methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-5-yl]carbamate

C20H17Cl2F6N5O3S — CID 15978867

IUPAC[1-(fluoromethyl)cyclopropyl]methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-5-yl]carbamate
SMILESN#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(NC(=O)OCC2(CF)CC2)c1C1(C(N)=O)CC1
InChIInChI=1S/C20H17Cl2F6N5O3S/c21-11-5-10(37(24,25,26,27)28)6-12(22)15(11)33-16(31-18(35)36-9-19(8-23)1-2-19)14(13(7-29)32-33)20(3-4-20)17(30)34/h5-6H,1-4,8-9H2,(H2,30,34)(H,31,35)
InChIKeyMCAVTNGWDDBINY-UHFFFAOYSA-N
MW592.35 g/mol
LogP6.52
Rot. Bonds8

About [1-(fluoromethyl)cyclopropyl]methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-5-yl]carbamate

[1-(fluoromethyl)cyclopropyl]methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-5-yl]carbamate (PubChem CID 15978867) has the molecular formula C20H17Cl2F6N5O3S and a molecular weight of 592.35 g/mol. Its IUPAC name is [1-(fluoromethyl)cyclopropyl]methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name[1-(fluoromethyl)cyclopropyl]methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-5-yl]carbamate
PubChem CID15978867
Molecular FormulaC20H17Cl2F6N5O3S
Molecular Weight592.35 g/mol
Exact Mass591.03
IUPAC Name[1-(fluoromethyl)cyclopropyl]methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-5-yl]carbamate
SMILESN#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(NC(=O)OCC2(CF)CC2)c1C1(C(N)=O)CC1
InChIInChI=1S/C20H17Cl2F6N5O3S/c21-11-5-10(37(24,25,26,27)28)6-12(22)15(11)33-16(31-18(35)36-9-19(8-23)1-2-19)14(13(7-29)32-33)20(3-4-20)17(30)34/h5-6H,1-4,8-9H2,(H2,30,34)(H,31,35)
InChIKeyMCAVTNGWDDBINY-UHFFFAOYSA-N
XLogP6.52
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.35
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(fluoromethyl)cyclopropyl]methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-5-yl]carbamate?
The IUPAC name of [1-(fluoromethyl)cyclopropyl]methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-5-yl]carbamate (CID 15978867) is [1-(fluoromethyl)cyclopropyl]methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-5-yl]carbamate.
What is the SMILES notation for [1-(fluoromethyl)cyclopropyl]methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-5-yl]carbamate?
The canonical SMILES for [1-(fluoromethyl)cyclopropyl]methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-5-yl]carbamate is N#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(NC(=O)OCC2(CF)CC2)c1C1(C(N)=O)CC1.
What is the InChIKey of [1-(fluoromethyl)cyclopropyl]methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-5-yl]carbamate?
The InChIKey is MCAVTNGWDDBINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F6N5O3S/c21-11-5-10(37(24,25,26,27)28)6-12(22)15(11)33-16(31-18(35)36-9-19(8-23)1-2-19)14(13(7-29)32-33)20(3-4-20)17(30)34/h5-6H,1-4,8-9H2,(H2,30,34)(H,31,35).
What are the key properties of [1-(fluoromethyl)cyclopropyl]methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-5-yl]carbamate?
[1-(fluoromethyl)cyclopropyl]methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-5-yl]carbamate has a molecular weight of 592.35 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(fluoromethyl)cyclopropyl]methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 15978867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).