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

C22H14Cl2F7N5O3S — CID 140516240

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

(2,4-difluorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate (PubChem CID 140516240) has the molecular formula C22H14Cl2F7N5O3S and a molecular weight of 632.35 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: (2,4-difluorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate
• PubChem CID: 140516240
• Molecular Formula: C22H14Cl2F7N5O3S
• Molecular Weight: 632.35 g/mol
• Exact Mass: 631.01
• IUPAC Name: (2,4-difluorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-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)cc2F)c1C1(C(N)=O)CC1
• InChI: InChI=1S/C22H14Cl2F7N5O3S/c23-13-6-12(40(27,28,29,30)31)7-14(24)18(13)36-19(17(16(8-32)35-36)22(3-4-22)20(33)37)34-21(38)39-9-10-1-2-11(25)5-15(10)26/h1-2,5-7H,3-4,9H2,(H2,33,37)(H,34,38)
• InChIKey: PQEWIXVDKNHXKK-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 123.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.35
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2,4-difluorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate (CID 140516240) is (2,4-difluorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate.

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

The canonical SMILES for (2,4-difluorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-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)cc2F)c1C1(C(N)=O)CC1.

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

The InChIKey is PQEWIXVDKNHXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F7N5O3S/c23-13-6-12(40(27,28,29,30)31)7-14(24)18(13)36-19(17(16(8-32)35-36)22(3-4-22)20(33)37)34-21(38)39-9-10-1-2-11(25)5-15(10)26/h1-2,5-7H,3-4,9H2,(H2,33,37)(H,34,38).

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

(2,4-difluorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate has a molecular weight of 632.35 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 140516240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).