ethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate

C20H15ClN2O5 — CID 56624121

IUPACethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1oc2ccc(O)cc2c2nn(-c3ccc(Cl)cc3)c(=O)c1-2
InChIInChI=1S/C20H15ClN2O5/c1-2-27-17(25)10-16-18-19(14-9-13(24)7-8-15(14)28-16)22-23(20(18)26)12-5-3-11(21)4-6-12/h3-9,24H,2,10H2,1H3
InChIKeyLCPZKFDQTLKNHL-UHFFFAOYSA-N
MW398.80 g/mol
LogP3.55
Rot. Bonds4

About ethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate

ethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate (PubChem CID 56624121) has the molecular formula C20H15ClN2O5 and a molecular weight of 398.80 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate
PubChem CID56624121
Molecular FormulaC20H15ClN2O5
Molecular Weight398.80 g/mol
Exact Mass398.07
IUPAC Nameethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1oc2ccc(O)cc2c2nn(-c3ccc(Cl)cc3)c(=O)c1-2
InChIInChI=1S/C20H15ClN2O5/c1-2-27-17(25)10-16-18-19(14-9-13(24)7-8-15(14)28-16)22-23(20(18)26)12-5-3-11(21)4-6-12/h3-9,24H,2,10H2,1H3
InChIKeyLCPZKFDQTLKNHL-UHFFFAOYSA-N
XLogP3.55
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.80
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyanoethyl 2-[2-(4-chlorophenyl)-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate
CID 67946536
2-(4-chlorophenyl)-4-(2-oxopropyl)chromeno[4,3-c]pyrazol-3-one
CID 70356329
[2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate
CID 56614342
ethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate
CID 67871079
ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
CID 54435125
ethyl 2-(5-chloro-1-benzofuran-2-yl)acetate
CID 82645490
ethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate
CID 70686363
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27965998
ethyl 3-amino-1-(4-chlorophenyl)pyrazole-5-carboxylate
CID 177207575
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate
CID 139076122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate (CID 56624121) is ethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate is CCOC(=O)Cc1oc2ccc(O)cc2c2nn(-c3ccc(Cl)cc3)c(=O)c1-2.
What is the InChIKey of ethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate?
The InChIKey is LCPZKFDQTLKNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5/c1-2-27-17(25)10-16-18-19(14-9-13(24)7-8-15(14)28-16)22-23(20(18)26)12-5-3-11(21)4-6-12/h3-9,24H,2,10H2,1H3.
What are the key properties of ethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate?
ethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate has a molecular weight of 398.80 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate is sourced from PubChem (CID 56624121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).