[[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate

C14H10Cl2F3N5O4S — CID 91526675

IUPAC[[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate
SMILESCN(C(=O)OS(C)(=O)=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H10Cl2F3N5O4S/c1-23(13(25)28-29(2,26)27)11-9(5-20)22-24(12(11)21)10-7(15)3-6(4-8(10)16)14(17,18)19/h3-4H,21H2,1-2H3
InChIKeyFNYIDDFIUQVMGU-UHFFFAOYSA-N
MW472.23 g/mol
LogP3.18
Rot. Bonds3

About [[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate

[[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate (PubChem CID 91526675) has the molecular formula C14H10Cl2F3N5O4S and a molecular weight of 472.23 g/mol. Its IUPAC name is [[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate.

Molecular Properties

Compound Name[[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate
PubChem CID91526675
Molecular FormulaC14H10Cl2F3N5O4S
Molecular Weight472.23 g/mol
Exact Mass470.98
IUPAC Name[[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate
SMILESCN(C(=O)OS(C)(=O)=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H10Cl2F3N5O4S/c1-23(13(25)28-29(2,26)27)11-9(5-20)22-24(12(11)21)10-7(15)3-6(4-8(10)16)14(17,18)19/h3-4H,21H2,1-2H3
InChIKeyFNYIDDFIUQVMGU-UHFFFAOYSA-N
XLogP3.18
TPSA131.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.23
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate?
The IUPAC name of [[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate (CID 91526675) is [[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate.
What is the SMILES notation for [[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate?
The canonical SMILES for [[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate is CN(C(=O)OS(C)(=O)=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of [[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate?
The InChIKey is FNYIDDFIUQVMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3N5O4S/c1-23(13(25)28-29(2,26)27)11-9(5-20)22-24(12(11)21)10-7(15)3-6(4-8(10)16)14(17,18)19/h3-4H,21H2,1-2H3.
What are the key properties of [[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate?
[[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate has a molecular weight of 472.23 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate is sourced from PubChem (CID 91526675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).