methyl 1-[3-cyano-5-[(2-cyano-2-methylpropyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate

C20H18Cl2F5N5O2S — CID 140516279

About methyl 1-[3-cyano-5-[(2-cyano-2-methylpropyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate

methyl 1-[3-cyano-5-[(2-cyano-2-methylpropyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 140516279) has the molecular formula C20H18Cl2F5N5O2S and a molecular weight of 558.36 g/mol. Its IUPAC name is methyl 1-[3-cyano-5-[(2-cyano-2-methylpropyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-cyano-5-[(2-cyano-2-methylpropyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
• PubChem CID: 140516279
• Molecular Formula: C20H18Cl2F5N5O2S
• Molecular Weight: 558.36 g/mol
• Exact Mass: 557.05
• IUPAC Name: methyl 1-[3-cyano-5-[(2-cyano-2-methylpropyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(S(F)(F)(F)(F)F)cc3Cl)c2NCC(C)(C)C#N)CC1
• InChI: InChI=1S/C20H18Cl2F5N5O2S/c1-19(2,9-29)10-30-17-15(20(4-5-20)18(33)34-3)14(8-28)31-32(17)16-12(21)6-11(7-13(16)22)35(23,24,25,26)27/h6-7,30H,4-5,10H2,1-3H3
• InChIKey: AORDBUJAJYQLIP-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 103.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.36
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-cyano-5-[(2-cyano-2-methylpropyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[3-cyano-5-[(2-cyano-2-methylpropyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate (CID 140516279) is methyl 1-[3-cyano-5-[(2-cyano-2-methylpropyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[3-cyano-5-[(2-cyano-2-methylpropyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[3-cyano-5-[(2-cyano-2-methylpropyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(S(F)(F)(F)(F)F)cc3Cl)c2NCC(C)(C)C#N)CC1.

What is the InChIKey of methyl 1-[3-cyano-5-[(2-cyano-2-methylpropyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate?

The InChIKey is AORDBUJAJYQLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F5N5O2S/c1-19(2,9-29)10-30-17-15(20(4-5-20)18(33)34-3)14(8-28)31-32(17)16-12(21)6-11(7-13(16)22)35(23,24,25,26)27/h6-7,30H,4-5,10H2,1-3H3.

What are the key properties of methyl 1-[3-cyano-5-[(2-cyano-2-methylpropyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate?

methyl 1-[3-cyano-5-[(2-cyano-2-methylpropyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 558.36 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-cyano-5-[(2-cyano-2-methylpropyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 140516279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).