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

C15H14N2O2S — CID 678008

IUPACethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C15H14N2O2S/c1-3-19-15(18)13-9-12-10(2)16-17(14(12)20-13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKeyALIGMCLBODTFRV-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.57
Rot. Bonds3

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

ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 678008) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID678008
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Nameethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C15H14N2O2S/c1-3-19-15(18)13-9-12-10(2)16-17(14(12)20-13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKeyALIGMCLBODTFRV-UHFFFAOYSA-N
XLogP3.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 2776541
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
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
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2102550
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 678008) is ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is CCOC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1.
What is the InChIKey of ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is ALIGMCLBODTFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-3-19-15(18)13-9-12-10(2)16-17(14(12)20-13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 286.36 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 678008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).