3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide

C20H15Cl2N3OS — CID 19335367

IUPAC3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2sc3ccccc3c2Cl)nn1Cc1ccccc1Cl
InChIInChI=1S/C20H15Cl2N3OS/c1-12-10-17(24-25(12)11-13-6-2-4-8-15(13)21)23-20(26)19-18(22)14-7-3-5-9-16(14)27-19/h2-10H,11H2,1H3,(H,23,24,26)
InChIKeyLFOJGBKBAJTCEY-UHFFFAOYSA-N
MW416.33 g/mol
LogP6.01
Rot. Bonds4

About 3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 19335367) has the molecular formula C20H15Cl2N3OS and a molecular weight of 416.33 g/mol. Its IUPAC name is 3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID19335367
Molecular FormulaC20H15Cl2N3OS
Molecular Weight416.33 g/mol
Exact Mass415.03
IUPAC Name3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2sc3ccccc3c2Cl)nn1Cc1ccccc1Cl
InChIInChI=1S/C20H15Cl2N3OS/c1-12-10-17(24-25(12)11-13-6-2-4-8-15(13)21)23-20(26)19-18(22)14-7-3-5-9-16(14)27-19/h2-10H,11H2,1H3,(H,23,24,26)
InChIKeyLFOJGBKBAJTCEY-UHFFFAOYSA-N
XLogP6.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.33
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methylbenzamide
CID 19335243
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19335276
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 19335373
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19335237
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19335188
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19335164
3-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 3566106
3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
CID 5079881
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19335203
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea
CID 19403711
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 19394776
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19407539

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide (CID 19335367) is 3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide is Cc1cc(NC(=O)c2sc3ccccc3c2Cl)nn1Cc1ccccc1Cl.
What is the InChIKey of 3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is LFOJGBKBAJTCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3OS/c1-12-10-17(24-25(12)11-13-6-2-4-8-15(13)21)23-20(26)19-18(22)14-7-3-5-9-16(14)27-19/h2-10H,11H2,1H3,(H,23,24,26).
What are the key properties of 3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 416.33 g/mol, XLogP of 6.01, 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-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19335367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).