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

C21H18Cl2F5N7O3S — CID 140516313

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

(3,5-dimethylpyrazol-1-yl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate (PubChem CID 140516313) has the molecular formula C21H18Cl2F5N7O3S and a molecular weight of 614.38 g/mol. Its IUPAC name is (3,5-dimethylpyrazol-1-yl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: (3,5-dimethylpyrazol-1-yl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate
• PubChem CID: 140516313
• Molecular Formula: C21H18Cl2F5N7O3S
• Molecular Weight: 614.38 g/mol
• Exact Mass: 613.05
• IUPAC Name: (3,5-dimethylpyrazol-1-yl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate
• SMILES: Cc1cc(C)n(COC(=O)Nc2c(C3(C(N)=O)CC3)c(C#N)nn2-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)n1
• InChI: InChI=1S/C21H18Cl2F5N7O3S/c1-10-5-11(2)34(32-10)9-38-20(37)31-18-16(21(3-4-21)19(30)36)15(8-29)33-35(18)17-13(22)6-12(7-14(17)23)39(24,25,26,27)28/h5-7H,3-4,9H2,1-2H3,(H2,30,36)(H,31,37)
• InChIKey: PQEXQJNYVOZGSY-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 140.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.38
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3,5-dimethylpyrazol-1-yl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate (CID 140516313) is (3,5-dimethylpyrazol-1-yl)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 (3,5-dimethylpyrazol-1-yl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate?

The canonical SMILES for (3,5-dimethylpyrazol-1-yl)methyl N-[4-(1-carbamoylcyclopropyl)-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]carbamate is Cc1cc(C)n(COC(=O)Nc2c(C3(C(N)=O)CC3)c(C#N)nn2-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)n1.

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

The InChIKey is PQEXQJNYVOZGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F5N7O3S/c1-10-5-11(2)34(32-10)9-38-20(37)31-18-16(21(3-4-21)19(30)36)15(8-29)33-35(18)17-13(22)6-12(7-14(17)23)39(24,25,26,27)28/h5-7H,3-4,9H2,1-2H3,(H2,30,36)(H,31,37).

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

(3,5-dimethylpyrazol-1-yl)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 614.38 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylpyrazol-1-yl)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 140516313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).