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

C14H12Cl2F5N5OS — CID 12001826

IUPAC2-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)c1c(C#N)nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H12Cl2F5N5OS/c1-14(2,13(24)27)10-9(5-22)25-26(12(10)23)11-7(15)3-6(4-8(11)16)28(17,18,19,20)21/h3-4H,23H2,1-2H3,(H2,24,27)
InChIKeyKCAYBVSEPALBDC-UHFFFAOYSA-N
MW464.25 g/mol
LogP5.05
Rot. Bonds4

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

2-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2-methylpropanamide (PubChem CID 12001826) has the molecular formula C14H12Cl2F5N5OS and a molecular weight of 464.25 g/mol. Its IUPAC name is 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2-methylpropanamide
PubChem CID12001826
Molecular FormulaC14H12Cl2F5N5OS
Molecular Weight464.25 g/mol
Exact Mass463.01
IUPAC Name2-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)c1c(C#N)nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H12Cl2F5N5OS/c1-14(2,13(24)27)10-9(5-22)25-26(12(10)23)11-7(15)3-6(4-8(11)16)28(17,18,19,20)21/h3-4H,23H2,1-2H3,(H2,24,27)
InChIKeyKCAYBVSEPALBDC-UHFFFAOYSA-N
XLogP5.05
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.25
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2-methylpropanamide?
The IUPAC name of 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2-methylpropanamide (CID 12001826) is 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2-methylpropanamide?
The canonical SMILES for 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2-methylpropanamide is CC(C)(C(N)=O)c1c(C#N)nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2-methylpropanamide?
The InChIKey is KCAYBVSEPALBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F5N5OS/c1-14(2,13(24)27)10-9(5-22)25-26(12(10)23)11-7(15)3-6(4-8(11)16)28(17,18,19,20)21/h3-4H,23H2,1-2H3,(H2,24,27).
What are the key properties of 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2-methylpropanamide?
2-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2-methylpropanamide has a molecular weight of 464.25 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2-methylpropanamide is sourced from PubChem (CID 12001826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).