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

C22H13Cl2F8N5O3S — CID 59764040

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

(4-fluorophenyl)methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate (PubChem CID 59764040) has the molecular formula C22H13Cl2F8N5O3S and a molecular weight of 650.34 g/mol. Its IUPAC name is (4-fluorophenyl)methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: (4-fluorophenyl)methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate
• PubChem CID: 59764040
• Molecular Formula: C22H13Cl2F8N5O3S
• Molecular Weight: 650.34 g/mol
• Exact Mass: 649.00
• IUPAC Name: (4-fluorophenyl)methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate
• SMILES: N#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(NC(=O)OCc2ccc(F)cc2)c1C1(C(N)=O)CC1(F)F
• InChI: InChI=1S/C22H13Cl2F8N5O3S/c23-13-5-12(41(28,29,30,31)32)6-14(24)17(13)37-18(35-20(39)40-8-10-1-3-11(25)4-2-10)16(15(7-33)36-37)21(19(34)38)9-22(21,26)27/h1-6H,8-9H2,(H2,34,38)(H,35,39)
• InChIKey: FAUJAEKECCMVRS-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 123.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.34
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate?

The IUPAC name of (4-fluorophenyl)methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate (CID 59764040) is (4-fluorophenyl)methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate.

What is the SMILES notation for (4-fluorophenyl)methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate?

The canonical SMILES for (4-fluorophenyl)methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate is N#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(NC(=O)OCc2ccc(F)cc2)c1C1(C(N)=O)CC1(F)F.

What is the InChIKey of (4-fluorophenyl)methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate?

The InChIKey is FAUJAEKECCMVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F8N5O3S/c23-13-5-12(41(28,29,30,31)32)6-14(24)17(13)37-18(35-20(39)40-8-10-1-3-11(25)4-2-10)16(15(7-33)36-37)21(19(34)38)9-22(21,26)27/h1-6H,8-9H2,(H2,34,38)(H,35,39).

What are the key properties of (4-fluorophenyl)methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate?

(4-fluorophenyl)methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate has a molecular weight of 650.34 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)methyl N-[4-(1-carbamoyl-2,2-difluorocyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 59764040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).