1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(1-methylcyclopropyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylic acid

C19H17Cl2F5N4O2S — CID 140512194

About 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(1-methylcyclopropyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylic acid

1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(1-methylcyclopropyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 140512194) has the molecular formula C19H17Cl2F5N4O2S and a molecular weight of 531.33 g/mol. Its IUPAC name is 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(1-methylcyclopropyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(1-methylcyclopropyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 140512194
• Molecular Formula: C19H17Cl2F5N4O2S
• Molecular Weight: 531.33 g/mol
• Exact Mass: 530.04
• IUPAC Name: 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(1-methylcyclopropyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylic acid
• SMILES: CC1(CNc2c(C3(C(=O)O)CC3)c(C#N)nn2-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)CC1
• InChI: InChI=1S/C19H17Cl2F5N4O2S/c1-18(2-3-18)9-28-16-14(19(4-5-19)17(31)32)13(8-27)29-30(16)15-11(20)6-10(7-12(15)21)33(22,23,24,25)26/h6-7,28H,2-5,9H2,1H3,(H,31,32)
• InChIKey: QLUQLWQVQPVRKY-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 90.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.33
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
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-[(1-methylcyclopropyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(1-methylcyclopropyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylic acid (CID 140512194) is 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(1-methylcyclopropyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(1-methylcyclopropyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylic acid is CC1(CNc2c(C3(C(=O)O)CC3)c(C#N)nn2-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)CC1.

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

The InChIKey is QLUQLWQVQPVRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F5N4O2S/c1-18(2-3-18)9-28-16-14(19(4-5-19)17(31)32)13(8-27)29-30(16)15-11(20)6-10(7-12(15)21)33(22,23,24,25)26/h6-7,28H,2-5,9H2,1H3,(H,31,32).

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

1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[(1-methylcyclopropyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 531.33 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 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-[(1-methylcyclopropyl)methylamino]pyrazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 140512194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).