(2-oxocyclopentyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C18H16N2O3S — CID 4826119

IUPAC(2-oxocyclopentyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OC3CCCC3=O)cc12
InChIInChI=1S/C18H16N2O3S/c1-11-13-10-16(18(22)23-15-9-5-8-14(15)21)24-17(13)20(19-11)12-6-3-2-4-7-12/h2-4,6-7,10,15H,5,8-9H2,1H3
InChIKeyPFBGKGOCAMQMJK-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.67
Rot. Bonds3

About (2-oxocyclopentyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

(2-oxocyclopentyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 4826119) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is (2-oxocyclopentyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-oxocyclopentyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID4826119
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name(2-oxocyclopentyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OC3CCCC3=O)cc12
InChIInChI=1S/C18H16N2O3S/c1-11-13-10-16(18(22)23-15-9-5-8-14(15)21)24-17(13)20(19-11)12-6-3-2-4-7-12/h2-4,6-7,10,15H,5,8-9H2,1H3
InChIKeyPFBGKGOCAMQMJK-UHFFFAOYSA-N
XLogP3.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-oxocyclopentyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (2-oxocyclopentyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 4826119) is (2-oxocyclopentyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (2-oxocyclopentyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (2-oxocyclopentyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OC3CCCC3=O)cc12.
What is the InChIKey of (2-oxocyclopentyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is PFBGKGOCAMQMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-11-13-10-16(18(22)23-15-9-5-8-14(15)21)24-17(13)20(19-11)12-6-3-2-4-7-12/h2-4,6-7,10,15H,5,8-9H2,1H3.
What are the key properties of (2-oxocyclopentyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
(2-oxocyclopentyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclopentyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 4826119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).