5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile

C14H9Cl2F7N4O2S2 — CID 15980443

IUPAC5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile
SMILESCS(=O)(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(S(F)(F)(F)(F)F)cc3Cl)c2N)CC1(F)F
InChIInChI=1S/C14H9Cl2F7N4O2S2/c1-30(28,29)13(5-14(13,17)18)10-9(4-24)26-27(12(10)25)11-7(15)2-6(3-8(11)16)31(19,20,21,22)23/h2-3H,5,25H2,1H3
InChIKeyIWVGCCAFXUMDBL-UHFFFAOYSA-N
MW533.28 g/mol
LogP5.57
Rot. Bonds4

About 5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile

5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile (PubChem CID 15980443) has the molecular formula C14H9Cl2F7N4O2S2 and a molecular weight of 533.28 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile
PubChem CID15980443
Molecular FormulaC14H9Cl2F7N4O2S2
Molecular Weight533.28 g/mol
Exact Mass531.94
IUPAC Name5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile
SMILESCS(=O)(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(S(F)(F)(F)(F)F)cc3Cl)c2N)CC1(F)F
InChIInChI=1S/C14H9Cl2F7N4O2S2/c1-30(28,29)13(5-14(13,17)18)10-9(4-24)26-27(12(10)25)11-7(15)2-6(3-8(11)16)31(19,20,21,22)23/h2-3H,5,25H2,1H3
InChIKeyIWVGCCAFXUMDBL-UHFFFAOYSA-N
XLogP5.57
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.28
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile (CID 15980443) is 5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile is CS(=O)(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(S(F)(F)(F)(F)F)cc3Cl)c2N)CC1(F)F.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile?
The InChIKey is IWVGCCAFXUMDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F7N4O2S2/c1-30(28,29)13(5-14(13,17)18)10-9(4-24)26-27(12(10)25)11-7(15)2-6(3-8(11)16)31(19,20,21,22)23/h2-3H,5,25H2,1H3.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile has a molecular weight of 533.28 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 15980443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).