3-[[2-(3-chlorophenyl)acetyl]amino]-N-[(4-chlorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide

C21H16Cl2N4O2S — CID 67400030

IUPAC3-[[2-(3-chlorophenyl)acetyl]amino]-N-[(4-chlorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide
SMILESO=C(Cc1cccc(Cl)c1)Nc1[nH]nc2sc(C(=O)NCc3ccc(Cl)cc3)cc12
InChIInChI=1S/C21H16Cl2N4O2S/c22-14-6-4-12(5-7-14)11-24-20(29)17-10-16-19(26-27-21(16)30-17)25-18(28)9-13-2-1-3-15(23)8-13/h1-8,10H,9,11H2,(H,24,29)(H2,25,26,27,28)
InChIKeyYZMIQEZRTUQCFQ-UHFFFAOYSA-N
MW459.36 g/mol
LogP5.04
Rot. Bonds6

About 3-[[2-(3-chlorophenyl)acetyl]amino]-N-[(4-chlorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide

3-[[2-(3-chlorophenyl)acetyl]amino]-N-[(4-chlorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide (PubChem CID 67400030) has the molecular formula C21H16Cl2N4O2S and a molecular weight of 459.36 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)acetyl]amino]-N-[(4-chlorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[2-(3-chlorophenyl)acetyl]amino]-N-[(4-chlorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide
PubChem CID67400030
Molecular FormulaC21H16Cl2N4O2S
Molecular Weight459.36 g/mol
Exact Mass458.04
IUPAC Name3-[[2-(3-chlorophenyl)acetyl]amino]-N-[(4-chlorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide
SMILESO=C(Cc1cccc(Cl)c1)Nc1[nH]nc2sc(C(=O)NCc3ccc(Cl)cc3)cc12
InChIInChI=1S/C21H16Cl2N4O2S/c22-14-6-4-12(5-7-14)11-24-20(29)17-10-16-19(26-27-21(16)30-17)25-18(28)9-13-2-1-3-15(23)8-13/h1-8,10H,9,11H2,(H,24,29)(H2,25,26,27,28)
InChIKeyYZMIQEZRTUQCFQ-UHFFFAOYSA-N
XLogP5.04
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.36
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(3-methoxyphenyl)acetyl]amino]-N-[(4-methylphenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67402006
N-[(4-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67398427
3-[[2-(2-chlorophenyl)acetyl]amino]-N-[(2-fluorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67399667
N-[(3-methylphenyl)methyl]-3-(thiophene-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67401518
3-[(3-chlorobenzoyl)amino]-N-(2,6-diethylphenyl)-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67399038
N-[(4-methylphenyl)methyl]-3-(pyridine-4-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67402095
N-[(4-aminophenyl)methyl]-2-(3-chlorophenyl)acetamide
CID 62503389
N-(3-methoxyphenyl)-3-[(2-phenylacetyl)amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67398184
3-[(4-chlorobenzoyl)amino]-N-phenyl-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67401659
N-[(2-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67400849
2-(3-chlorophenyl)-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 110782736
N-[(3-chlorophenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2053956

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chlorophenyl)acetyl]amino]-N-[(4-chlorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The IUPAC name of 3-[[2-(3-chlorophenyl)acetyl]amino]-N-[(4-chlorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide (CID 67400030) is 3-[[2-(3-chlorophenyl)acetyl]amino]-N-[(4-chlorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[[2-(3-chlorophenyl)acetyl]amino]-N-[(4-chlorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The canonical SMILES for 3-[[2-(3-chlorophenyl)acetyl]amino]-N-[(4-chlorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide is O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2sc(C(=O)NCc3ccc(Cl)cc3)cc12.
What is the InChIKey of 3-[[2-(3-chlorophenyl)acetyl]amino]-N-[(4-chlorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The InChIKey is YZMIQEZRTUQCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2S/c22-14-6-4-12(5-7-14)11-24-20(29)17-10-16-19(26-27-21(16)30-17)25-18(28)9-13-2-1-3-15(23)8-13/h1-8,10H,9,11H2,(H,24,29)(H2,25,26,27,28).
What are the key properties of 3-[[2-(3-chlorophenyl)acetyl]amino]-N-[(4-chlorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
3-[[2-(3-chlorophenyl)acetyl]amino]-N-[(4-chlorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide has a molecular weight of 459.36 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenyl)acetyl]amino]-N-[(4-chlorophenyl)methyl]-2H-thieno[2,3-c]pyrazole-5-carboxamide is sourced from PubChem (CID 67400030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).