1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methoxymethyl)pyrazol-4-yl]cyclopropane-1-carboxamide

C16H13Cl2F5N4O2S — CID 140512211

About 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methoxymethyl)pyrazol-4-yl]cyclopropane-1-carboxamide

1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methoxymethyl)pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 140512211) has the molecular formula C16H13Cl2F5N4O2S and a molecular weight of 491.27 g/mol. Its IUPAC name is 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methoxymethyl)pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methoxymethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 140512211
• Molecular Formula: C16H13Cl2F5N4O2S
• Molecular Weight: 491.27 g/mol
• Exact Mass: 490.01
• IUPAC Name: 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methoxymethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
• SMILES: COCc1c(C2(C(N)=O)CC2)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl
• InChI: InChI=1S/C16H13Cl2F5N4O2S/c1-29-7-12-13(16(2-3-16)15(25)28)11(6-24)26-27(12)14-9(17)4-8(5-10(14)18)30(19,20,21,22)23/h4-5H,2-3,7H2,1H3,(H2,25,28)
• InChIKey: ROWWTFCQDUZGAT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 93.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.27
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methoxymethyl)pyrazol-4-yl]cyclopropane-1-carboxamide (CID 140512211) is 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methoxymethyl)pyrazol-4-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methoxymethyl)pyrazol-4-yl]cyclopropane-1-carboxamide is COCc1c(C2(C(N)=O)CC2)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl.

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

The InChIKey is ROWWTFCQDUZGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F5N4O2S/c1-29-7-12-13(16(2-3-16)15(25)28)11(6-24)26-27(12)14-9(17)4-8(5-10(14)18)30(19,20,21,22)23/h4-5H,2-3,7H2,1H3,(H2,25,28).

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

1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methoxymethyl)pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 491.27 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methoxymethyl)pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 140512211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).