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

C13H10Cl2F3N5O2S — CID 68514560

IUPACN-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide
SMILESCN(c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N)S(C)(=O)=O
InChIInChI=1S/C13H10Cl2F3N5O2S/c1-22(26(2,24)25)11-9(5-19)21-23(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,20H2,1-2H3
InChIKeyCVXDSNNNOMXBIO-UHFFFAOYSA-N
MW428.22 g/mol
LogP3.05
Rot. Bonds3

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

N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide (PubChem CID 68514560) has the molecular formula C13H10Cl2F3N5O2S and a molecular weight of 428.22 g/mol. Its IUPAC name is N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide
PubChem CID68514560
Molecular FormulaC13H10Cl2F3N5O2S
Molecular Weight428.22 g/mol
Exact Mass426.99
IUPAC NameN-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide
SMILESCN(c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N)S(C)(=O)=O
InChIInChI=1S/C13H10Cl2F3N5O2S/c1-22(26(2,24)25)11-9(5-19)21-23(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,20H2,1-2H3
InChIKeyCVXDSNNNOMXBIO-UHFFFAOYSA-N
XLogP3.05
TPSA105.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide (CID 68514560) is N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide is CN(c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N)S(C)(=O)=O.
What is the InChIKey of N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide?
The InChIKey is CVXDSNNNOMXBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F3N5O2S/c1-22(26(2,24)25)11-9(5-19)21-23(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,20H2,1-2H3.
What are the key properties of N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide?
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide has a molecular weight of 428.22 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 68514560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).