3-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide

C21H16Cl3N3OS — CID 995292

IUPAC3-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H16Cl3N3OS/c1-11-19(12(2)27(26-11)10-13-7-8-15(22)16(23)9-13)25-21(28)20-18(24)14-5-3-4-6-17(14)29-20/h3-9H,10H2,1-2H3,(H,25,28)
InChIKeyXYRIATIHLAETKO-UHFFFAOYSA-N
MW464.81 g/mol
LogP6.98
Rot. Bonds4

About 3-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide (PubChem CID 995292) has the molecular formula C21H16Cl3N3OS and a molecular weight of 464.81 g/mol. Its IUPAC name is 3-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide
PubChem CID995292
Molecular FormulaC21H16Cl3N3OS
Molecular Weight464.81 g/mol
Exact Mass463.01
IUPAC Name3-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H16Cl3N3OS/c1-11-19(12(2)27(26-11)10-13-7-8-15(22)16(23)9-13)25-21(28)20-18(24)14-5-3-4-6-17(14)29-20/h3-9H,10H2,1-2H3,(H,25,28)
InChIKeyXYRIATIHLAETKO-UHFFFAOYSA-N
XLogP6.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.81
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide (CID 995292) is 3-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is XYRIATIHLAETKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N3OS/c1-11-19(12(2)27(26-11)10-13-7-8-15(22)16(23)9-13)25-21(28)20-18(24)14-5-3-4-6-17(14)29-20/h3-9H,10H2,1-2H3,(H,25,28).
What are the key properties of 3-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 464.81 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 995292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).