cyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C15H11N3O2S — CID 2446326

IUPACcyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC#N)cc12
InChIInChI=1S/C15H11N3O2S/c1-10-12-9-13(15(19)20-8-7-16)21-14(12)18(17-10)11-5-3-2-4-6-11/h2-6,9H,8H2,1H3
InChIKeyZBKFCADHMFNZTR-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.08
Rot. Bonds3

About cyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

cyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2446326) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is cyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Namecyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2446326
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Namecyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC#N)cc12
InChIInChI=1S/C15H11N3O2S/c1-10-12-9-13(15(19)20-8-7-16)21-14(12)18(17-10)11-5-3-2-4-6-11/h2-6,9H,8H2,1H3
InChIKeyZBKFCADHMFNZTR-UHFFFAOYSA-N
XLogP3.08
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 652252
1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 2764166
ethyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 678008
3-methyl-1-phenyl-1H-thieno(2,3-c)pyrazole-5-carboxylic acid
CID 802154
1-(4-fluorophenyl)-3-methyl-1H-thieno(2,3-c)pyrazole-5-carboxylic acid
CID 2329100
methyl 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 2807378
1-(4-chlorophenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 2314951
1-Benzyl-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 2363686
(2-Amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 2503368
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2998933
1-(4-Fluorophenyl)-3-methyl-5-thieno[2,3-c]pyrazolecarboxylic acid (2-oxo-3-oxolanyl) ester
CID 2999178
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2999594

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of cyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 2446326) is cyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for cyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for cyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCC#N)cc12.
What is the InChIKey of cyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is ZBKFCADHMFNZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c1-10-12-9-13(15(19)20-8-7-16)21-14(12)18(17-10)11-5-3-2-4-6-11/h2-6,9H,8H2,1H3.
What are the key properties of cyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
cyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 297.34 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2446326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).