ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

C19H15ClN2O2S — CID 66581010

IUPACethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c2c1CSc1ccccc1-2
InChIInChI=1S/C19H15ClN2O2S/c1-2-24-19(23)17-15-11-25-16-9-4-3-8-14(16)18(15)22(21-17)13-7-5-6-12(20)10-13/h3-10H,2,11H2,1H3
InChIKeyBIXRFQFSNPSLHL-UHFFFAOYSA-N
MW370.86 g/mol
LogP4.98
Rot. Bonds3

About ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 66581010) has the molecular formula C19H15ClN2O2S and a molecular weight of 370.86 g/mol. Its IUPAC name is ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID66581010
Molecular FormulaC19H15ClN2O2S
Molecular Weight370.86 g/mol
Exact Mass370.05
IUPAC Nameethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c2c1CSc1ccccc1-2
InChIInChI=1S/C19H15ClN2O2S/c1-2-24-19(23)17-15-11-25-16-9-4-3-8-14(16)18(15)22(21-17)13-7-5-6-12(20)10-13/h3-10H,2,11H2,1H3
InChIKeyBIXRFQFSNPSLHL-UHFFFAOYSA-N
XLogP4.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580766
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580754
ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 178148487
ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66578741
ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 54501406
ethyl 1-(3-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
CID 54706485
ethyl 4-bromo-5-(3-chlorophenyl)-1-phenylpyrazole-3-carboxylate
CID 67032370
ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 54461559
N-(3-chlorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517092
ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 122545637
5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate
CID 67787723
ethyl 1-(3-chlorophenyl)-6-[3-(dimethylcarbamoyl)phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 171523128

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (CID 66581010) is ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Cl)c2)c2c1CSc1ccccc1-2.
What is the InChIKey of ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is BIXRFQFSNPSLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2S/c1-2-24-19(23)17-15-11-25-16-9-4-3-8-14(16)18(15)22(21-17)13-7-5-6-12(20)10-13/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 370.86 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 66581010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).