N-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C20H15Cl2F3N6O2S — CID 66559878

IUPACN-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=S)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C20H15Cl2F3N6O2S/c1-9-6-10(21)7-11(17(32)26-2)15(9)28-19(34)29-18(33)13-8-14(20(23,24)25)30-31(13)16-12(22)4-3-5-27-16/h3-8H,1-2H3,(H,26,32)(H2,28,29,33,34)
InChIKeyPFZNGDSPXLOZKR-UHFFFAOYSA-N
MW531.35 g/mol
LogP4.39
Rot. Bonds4

About N-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 66559878) has the molecular formula C20H15Cl2F3N6O2S and a molecular weight of 531.35 g/mol. Its IUPAC name is N-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID66559878
Molecular FormulaC20H15Cl2F3N6O2S
Molecular Weight531.35 g/mol
Exact Mass530.03
IUPAC NameN-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=S)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C20H15Cl2F3N6O2S/c1-9-6-10(21)7-11(17(32)26-2)15(9)28-19(34)29-18(33)13-8-14(20(23,24)25)30-31(13)16-12(22)4-3-5-27-16/h3-8H,1-2H3,(H,26,32)(H2,28,29,33,34)
InChIKeyPFZNGDSPXLOZKR-UHFFFAOYSA-N
XLogP4.39
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.35
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 66559878) is N-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CNC(=O)c1cc(Cl)cc(C)c1NC(=S)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of N-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is PFZNGDSPXLOZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N6O2S/c1-9-6-10(21)7-11(17(32)26-2)15(9)28-19(34)29-18(33)13-8-14(20(23,24)25)30-31(13)16-12(22)4-3-5-27-16/h3-8H,1-2H3,(H,26,32)(H2,28,29,33,34).
What are the key properties of N-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 531.35 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 66559878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).