(4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate

C21H15ClN2O3S — CID 46358457

IUPAC(4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)cc1
InChIInChI=1S/C21H15ClN2O3S/c1-12(25)13-5-9-16(10-6-13)27-21(26)18-11-17-19(23-24(2)20(17)28-18)14-3-7-15(22)8-4-14/h3-11H,1-2H3
InChIKeyVNARIWCWTSTGEW-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.38
Rot. Bonds4

About (4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate

(4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 46358457) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is (4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID46358457
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC Name(4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)cc1
InChIInChI=1S/C21H15ClN2O3S/c1-12(25)13-5-9-16(10-6-13)27-21(26)18-11-17-19(23-24(2)20(17)28-18)14-3-7-15(22)8-4-14/h3-11H,1-2H3
InChIKeyVNARIWCWTSTGEW-UHFFFAOYSA-N
XLogP5.38
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate
CID 53020527
3-(4-chlorophenyl)-N-(2,5-difluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 53020534
ethyl 1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 59986498
[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazol-5-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 20858249
N-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 20858235
1-methyl-3-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 53212337
3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 20858236
3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 92662168
N,1-dimethyl-3-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 1484439
ethyl 3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3482605
(4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate
CID 117218391
(4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4010022

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 46358457) is (4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate is CC(=O)c1ccc(OC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)cc1.
What is the InChIKey of (4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is VNARIWCWTSTGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c1-12(25)13-5-9-16(10-6-13)27-21(26)18-11-17-19(23-24(2)20(17)28-18)14-3-7-15(22)8-4-14/h3-11H,1-2H3.
What are the key properties of (4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate?
(4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 410.88 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 46358457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).