2-cyanoethyl 2-[2-(4-chlorophenyl)-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate

C21H14ClN3O4 — CID 67946536

IUPAC2-cyanoethyl 2-[2-(4-chlorophenyl)-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate
SMILESN#CCCOC(=O)Cc1oc2ccccc2c2nn(-c3ccc(Cl)cc3)c(=O)c1-2
InChIInChI=1S/C21H14ClN3O4/c22-13-6-8-14(9-7-13)25-21(27)19-17(12-18(26)28-11-3-10-23)29-16-5-2-1-4-15(16)20(19)24-25/h1-2,4-9H,3,11-12H2
InChIKeyCRGXKEAKRIBPBJ-UHFFFAOYSA-N
MW407.81 g/mol
LogP3.74
Rot. Bonds5

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

2-cyanoethyl 2-[2-(4-chlorophenyl)-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate (PubChem CID 67946536) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is 2-cyanoethyl 2-[2-(4-chlorophenyl)-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate.

Molecular Properties

Compound Name2-cyanoethyl 2-[2-(4-chlorophenyl)-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate
PubChem CID67946536
Molecular FormulaC21H14ClN3O4
Molecular Weight407.81 g/mol
Exact Mass407.07
IUPAC Name2-cyanoethyl 2-[2-(4-chlorophenyl)-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate
SMILESN#CCCOC(=O)Cc1oc2ccccc2c2nn(-c3ccc(Cl)cc3)c(=O)c1-2
InChIInChI=1S/C21H14ClN3O4/c22-13-6-8-14(9-7-13)25-21(27)19-17(12-18(26)28-11-3-10-23)29-16-5-2-1-4-15(16)20(19)24-25/h1-2,4-9H,3,11-12H2
InChIKeyCRGXKEAKRIBPBJ-UHFFFAOYSA-N
XLogP3.74
TPSA98.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-4-(2-oxopropyl)chromeno[4,3-c]pyrazol-3-one
CID 70356329
ethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate
CID 56624121
4-(4-chlorophenyl)-2-(2-hydroxyethyl)chromeno[4,3-c]pyrazol-3-one
CID 56630107
2-(4-chlorophenyl)-4-phenylphthalazin-1-one
CID 110172596
3-(4-chlorophenyl)-4-oxophthalazine-1-carboxylic acid
CID 2805924
4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid
CID 16772339
[2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate
CID 56614342
3-(4-chlorophenyl)-N,N-dimethyl-4-oxophthalazine-1-carboxamide
CID 2805926
ethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate
CID 67871079
benzyl 2-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
CID 54487147
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42977280
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55481466

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-[2-(4-chlorophenyl)-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate?
The IUPAC name of 2-cyanoethyl 2-[2-(4-chlorophenyl)-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate (CID 67946536) is 2-cyanoethyl 2-[2-(4-chlorophenyl)-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate.
What is the SMILES notation for 2-cyanoethyl 2-[2-(4-chlorophenyl)-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate?
The canonical SMILES for 2-cyanoethyl 2-[2-(4-chlorophenyl)-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate is N#CCCOC(=O)Cc1oc2ccccc2c2nn(-c3ccc(Cl)cc3)c(=O)c1-2.
What is the InChIKey of 2-cyanoethyl 2-[2-(4-chlorophenyl)-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate?
The InChIKey is CRGXKEAKRIBPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O4/c22-13-6-8-14(9-7-13)25-21(27)19-17(12-18(26)28-11-3-10-23)29-16-5-2-1-4-15(16)20(19)24-25/h1-2,4-9H,3,11-12H2.
What are the key properties of 2-cyanoethyl 2-[2-(4-chlorophenyl)-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate?
2-cyanoethyl 2-[2-(4-chlorophenyl)-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate has a molecular weight of 407.81 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-[2-(4-chlorophenyl)-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate is sourced from PubChem (CID 67946536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).