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

C22H15Cl2F6N5O3S — CID 140516276

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

(2-fluorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate (PubChem CID 140516276) has the molecular formula C22H15Cl2F6N5O3S and a molecular weight of 614.36 g/mol. Its IUPAC name is (2-fluorophenyl)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-fluorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate
• PubChem CID: 140516276
• Molecular Formula: C22H15Cl2F6N5O3S
• Molecular Weight: 614.36 g/mol
• Exact Mass: 613.02
• IUPAC Name: (2-fluorophenyl)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)OCc2ccccc2F)c1C1(C(N)=O)CC1
• InChI: InChI=1S/C22H15Cl2F6N5O3S/c23-13-7-12(39(26,27,28,29)30)8-14(24)18(13)35-19(17(16(9-31)34-35)22(5-6-22)20(32)36)33-21(37)38-10-11-3-1-2-4-15(11)25/h1-4,7-8H,5-6,10H2,(H2,32,36)(H,33,37)
• InChIKey: FTBIINVSQZZNPE-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 123.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.36
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)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-fluorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate (CID 140516276) is (2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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)OCc2ccccc2F)c1C1(C(N)=O)CC1.

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

The InChIKey is FTBIINVSQZZNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F6N5O3S/c23-13-7-12(39(26,27,28,29)30)8-14(24)18(13)35-19(17(16(9-31)34-35)22(5-6-22)20(32)36)33-21(37)38-10-11-3-1-2-4-15(11)25/h1-4,7-8H,5-6,10H2,(H2,32,36)(H,33,37).

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

(2-fluorophenyl)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 614.36 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluorophenyl)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 140516276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).