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

C15H13ClN2O2S — CID 86809381

IUPAC2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCCCl)cc12
InChIInChI=1S/C15H13ClN2O2S/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,7-8H2,1H3
InChIKeyRLDLVKBJGZHEFC-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.79
Rot. Bonds4

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

2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 86809381) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID86809381
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCCCl)cc12
InChIInChI=1S/C15H13ClN2O2S/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,7-8H2,1H3
InChIKeyRLDLVKBJGZHEFC-UHFFFAOYSA-N
XLogP3.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2538375
[2-(diethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553516
[2-(ethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553522
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2356253
[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553542
(1-methylimidazol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4797615
(2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4306761
2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5152713
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664409
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9334375
N-(2-amino-2-methylpropyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 119626981

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of 2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 86809381) is 2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for 2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for 2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCCCl)cc12.
What is the InChIKey of 2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is RLDLVKBJGZHEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/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,7-8H2,1H3.
What are the key properties of 2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 320.80 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 86809381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).