N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide

C17H19Cl2F3N6O2S — CID 70032996

IUPACN-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide
SMILESCS(=O)c1c(C(N)=NNC(=O)C(C)(C)C)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C17H19Cl2F3N6O2S/c1-16(2,3)15(29)26-25-13(23)10-12(31(4)30)14(24)28(27-10)11-8(18)5-7(6-9(11)19)17(20,21)22/h5-6H,24H2,1-4H3,(H2,23,25)(H,26,29)
InChIKeyWMIPSHRZDQFNPM-UHFFFAOYSA-N
MW499.35 g/mol
LogP3.30
Rot. Bonds4

About N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide

N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide (PubChem CID 70032996) has the molecular formula C17H19Cl2F3N6O2S and a molecular weight of 499.35 g/mol. Its IUPAC name is N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide
PubChem CID70032996
Molecular FormulaC17H19Cl2F3N6O2S
Molecular Weight499.35 g/mol
Exact Mass498.06
IUPAC NameN-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide
SMILESCS(=O)c1c(C(N)=NNC(=O)C(C)(C)C)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C17H19Cl2F3N6O2S/c1-16(2,3)15(29)26-25-13(23)10-12(31(4)30)14(24)28(27-10)11-8(18)5-7(6-9(11)19)17(20,21)22/h5-6H,24H2,1-4H3,(H2,23,25)(H,26,29)
InChIKeyWMIPSHRZDQFNPM-UHFFFAOYSA-N
XLogP3.30
TPSA128.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Fipronil
CID 3352
Fipronil sulfone
CID 3078139
Ethiprole
CID 9930667
Fipronil amide
CID 9933690
5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-trifluoromethylsulfonyl-1H-pyrazole-3-carboxylic acid amide
CID 15456945
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide
CID 86613234
4-Chloro-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylsulfanylpyrazol-3-amine
CID 18668828
Fipronil, (S)-
CID 15278225
1H-Pyrazole-5-amino-3-cyano, 1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-(ethylsulfonyl)-
CID 22618433
Fipronil, (R)-
CID 15278226
5-Acetamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 22618634
5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-methylsulfinylpyrazole
CID 10861895

Frequently Asked Questions

What is the IUPAC name of N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide?
The IUPAC name of N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide (CID 70032996) is N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide is CS(=O)c1c(C(N)=NNC(=O)C(C)(C)C)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide?
The InChIKey is WMIPSHRZDQFNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2F3N6O2S/c1-16(2,3)15(29)26-25-13(23)10-12(31(4)30)14(24)28(27-10)11-8(18)5-7(6-9(11)19)17(20,21)22/h5-6H,24H2,1-4H3,(H2,23,25)(H,26,29).
What are the key properties of N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide?
N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide has a molecular weight of 499.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 70032996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).