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

C22H19ClN2O2S — CID 2538375

IUPAC3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCCCc3ccccc3)cc12
InChIInChI=1S/C22H19ClN2O2S/c1-15-19-14-20(22(26)27-13-5-8-16-6-3-2-4-7-16)28-21(19)25(24-15)18-11-9-17(23)10-12-18/h2-4,6-7,9-12,14H,5,8,13H2,1H3
InChIKeyAWYGNSNZOUZZBT-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.84
Rot. Bonds6

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

3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2538375) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is 3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2538375
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Name3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCCCc3ccccc3)cc12
InChIInChI=1S/C22H19ClN2O2S/c1-15-19-14-20(22(26)27-13-5-8-16-6-3-2-4-7-16)28-21(19)25(24-15)18-11-9-17(23)10-12-18/h2-4,6-7,9-12,14H,5,8,13H2,1H3
InChIKeyAWYGNSNZOUZZBT-UHFFFAOYSA-N
XLogP5.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5152713
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381
(5-chlorothiophen-2-yl)methyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2577395
[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553542
(2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16596183
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
(4-nitrophenyl)methyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2410197
[2-(diethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553516
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3953992
[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23883659
[2-(ethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553522
2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2577468

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of 3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2538375) is 3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for 3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for 3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCCCc3ccccc3)cc12.
What is the InChIKey of 3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is AWYGNSNZOUZZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-15-19-14-20(22(26)27-13-5-8-16-6-3-2-4-7-16)28-21(19)25(24-15)18-11-9-17(23)10-12-18/h2-4,6-7,9-12,14H,5,8,13H2,1H3.
What are the key properties of 3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 410.93 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2538375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).