N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide

C20H18Cl2FN3OS — CID 2810620

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCSCc2c(F)cccc2Cl)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2FN3OS/c1-13-16(11-25-26(13)15-7-5-14(21)6-8-15)20(27)24-9-10-28-12-17-18(22)3-2-4-19(17)23/h2-8,11H,9-10,12H2,1H3,(H,24,27)
InChIKeyFXGOYSOUAWDDOT-UHFFFAOYSA-N
MW438.36 g/mol
LogP5.29
Rot. Bonds7

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide (PubChem CID 2810620) has the molecular formula C20H18Cl2FN3OS and a molecular weight of 438.36 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide
PubChem CID2810620
Molecular FormulaC20H18Cl2FN3OS
Molecular Weight438.36 g/mol
Exact Mass437.05
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCSCc2c(F)cccc2Cl)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2FN3OS/c1-13-16(11-25-26(13)15-7-5-14(21)6-8-15)20(27)24-9-10-28-12-17-18(22)3-2-4-19(17)23/h2-8,11H,9-10,12H2,1H3,(H,24,27)
InChIKeyFXGOYSOUAWDDOT-UHFFFAOYSA-N
XLogP5.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.36
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide (CID 2810620) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)NCCSCc2c(F)cccc2Cl)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is FXGOYSOUAWDDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3OS/c1-13-16(11-25-26(13)15-7-5-14(21)6-8-15)20(27)24-9-10-28-12-17-18(22)3-2-4-19(17)23/h2-8,11H,9-10,12H2,1H3,(H,24,27).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 438.36 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 2810620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).