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

C22H15Cl2F6N5O3S — CID 25007978

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

[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-[(4-fluorophenyl)methyl]carbamic acid (PubChem CID 25007978) has the molecular formula C22H15Cl2F6N5O3S and a molecular weight of 614.36 g/mol. Its IUPAC name is [4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-[(4-fluorophenyl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-[(4-fluorophenyl)methyl]carbamic acid
• PubChem CID: 25007978
• Molecular Formula: C22H15Cl2F6N5O3S
• Molecular Weight: 614.36 g/mol
• Exact Mass: 613.02
• IUPAC Name: [4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-[(4-fluorophenyl)methyl]carbamic acid
• SMILES: N#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(N(Cc2ccc(F)cc2)C(=O)O)c1C1(C(N)=O)CC1
• InChI: InChI=1S/C22H15Cl2F6N5O3S/c23-14-7-13(39(26,27,28,29)30)8-15(24)18(14)35-19(17(16(9-31)33-35)22(5-6-22)20(32)36)34(21(37)38)10-11-1-3-12(25)4-2-11/h1-4,7-8H,5-6,10H2,(H2,32,36)(H,37,38)
• InChIKey: WGNYYMFETBBKQM-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 125.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.36
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-[(4-fluorophenyl)methyl]carbamic acid (CID 25007978) is [4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-[(4-fluorophenyl)methyl]carbamic acid.

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

The canonical SMILES for [4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-[(4-fluorophenyl)methyl]carbamic acid is N#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(N(Cc2ccc(F)cc2)C(=O)O)c1C1(C(N)=O)CC1.

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

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

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

[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-[(4-fluorophenyl)methyl]carbamic acid has a molecular weight of 614.36 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-[(4-fluorophenyl)methyl]carbamic acid is sourced from PubChem (CID 25007978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).