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

C22H15Cl3F5N5O3S — CID 140516283

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

(4-chlorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate (PubChem CID 140516283) has the molecular formula C22H15Cl3F5N5O3S and a molecular weight of 630.81 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: (4-chlorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate
• PubChem CID: 140516283
• Molecular Formula: C22H15Cl3F5N5O3S
• Molecular Weight: 630.81 g/mol
• Exact Mass: 628.99
• IUPAC Name: (4-chlorophenyl)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(Cl)cc2)c1C1(C(N)=O)CC1
• InChI: InChI=1S/C22H15Cl3F5N5O3S/c23-12-3-1-11(2-4-12)10-38-21(37)33-19-17(22(5-6-22)20(32)36)16(9-31)34-35(19)18-14(24)7-13(8-15(18)25)39(26,27,28,29)30/h1-4,7-8H,5-6,10H2,(H2,32,36)(H,33,37)
• InChIKey: MAKVZGGAHFBEFK-UHFFFAOYSA-N
• XLogP: 7.63
• 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	630.81
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4-chlorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate (CID 140516283) is (4-chlorophenyl)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 (4-chlorophenyl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate?

The canonical SMILES for (4-chlorophenyl)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(Cl)cc2)c1C1(C(N)=O)CC1.

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

The InChIKey is MAKVZGGAHFBEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3F5N5O3S/c23-12-3-1-11(2-4-12)10-38-21(37)33-19-17(22(5-6-22)20(32)36)16(9-31)34-35(19)18-14(24)7-13(8-15(18)25)39(26,27,28,29)30/h1-4,7-8H,5-6,10H2,(H2,32,36)(H,33,37).

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

(4-chlorophenyl)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 630.81 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)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 140516283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).