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

C21H16Cl3N3OS — CID 994733

IUPAC3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H16Cl3N3OS/c1-11-19(12(2)27(26-11)10-13-7-8-14(22)9-16(13)23)25-21(28)20-18(24)15-5-3-4-6-17(15)29-20/h3-9H,10H2,1-2H3,(H,25,28)
InChIKeyBFPQZJBFQHUKLG-UHFFFAOYSA-N
MW464.81 g/mol
LogP6.98
Rot. Bonds4

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

3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide (PubChem CID 994733) has the molecular formula C21H16Cl3N3OS and a molecular weight of 464.81 g/mol. Its IUPAC name is 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide
PubChem CID994733
Molecular FormulaC21H16Cl3N3OS
Molecular Weight464.81 g/mol
Exact Mass463.01
IUPAC Name3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H16Cl3N3OS/c1-11-19(12(2)27(26-11)10-13-7-8-14(22)9-16(13)23)25-21(28)20-18(24)15-5-3-4-6-17(15)29-20/h3-9H,10H2,1-2H3,(H,25,28)
InChIKeyBFPQZJBFQHUKLG-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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Related Compounds

3-chloro-N-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 1226136
3,6-dichloro-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 1291726
3-chloro-N-[1-(3,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 995292
N-(2-chlorophenyl)-5-(1-methyl-3-phenylpyrazol-5-yl)thiophene-2-carboxamide
CID 68062186
3-chloro-N-[1-(2,6-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 995289
3,4-dichloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 2168951
3,4-dichloro-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 995490
2-chloro-6-fluoro-N-((1-methyl-5-(thiophen-2-yl)-1H-pyrazol-3-yl)methyl)benzamide
CID 71797403
(3-chloro-1-benzothiophen-2-yl)(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methanone
CID 747178
(3-chlorobenzo[b]thiophen-2-yl)(3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl)methanone
CID 1540796
N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3660257
3-chloro-N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 3310167

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide (CID 994733) is 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide is Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is BFPQZJBFQHUKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N3OS/c1-11-19(12(2)27(26-11)10-13-7-8-14(22)9-16(13)23)25-21(28)20-18(24)15-5-3-4-6-17(15)29-20/h3-9H,10H2,1-2H3,(H,25,28).
What are the key properties of 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[1-[(2,4-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-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 994733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).