ethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

C19H22ClN3O2 — CID 178148862

IUPACethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCC.CCOC(=O)c1nn(-c2cccc(Cl)c2)c2c1CC(CC#N)C2
InChIInChI=1S/C17H16ClN3O2.C2H6/c1-2-23-17(22)16-14-8-11(6-7-19)9-15(14)21(20-16)13-5-3-4-12(18)10-13;1-2/h3-5,10-11H,2,6,8-9H2,1H3;1-2H3
InChIKeyBWXJSLPOGKYPGU-UHFFFAOYSA-N
MW359.86 g/mol
LogP4.36
Rot. Bonds4

About ethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

ethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 178148862) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is ethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID178148862
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Nameethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCC.CCOC(=O)c1nn(-c2cccc(Cl)c2)c2c1CC(CC#N)C2
InChIInChI=1S/C17H16ClN3O2.C2H6/c1-2-23-17(22)16-14-8-11(6-7-19)9-15(14)21(20-16)13-5-3-4-12(18)10-13;1-2/h3-5,10-11H,2,6,8-9H2,1H3;1-2H3
InChIKeyBWXJSLPOGKYPGU-UHFFFAOYSA-N
XLogP4.36
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 178148487
ethyl 1,5-diphenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 122367862
ethyl 1-(3-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
CID 54706485
ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581010
ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate
CID 134106872
2-[1-(3-chlorophenyl)-3-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
CID 82591864
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
ethyl 1-(3-chlorophenyl)-6-[3-(dimethylcarbamoyl)phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 171523128
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 162639245
ethyl 1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 82587186
ethyl 4-bromo-5-(3-chlorophenyl)-1-phenylpyrazole-3-carboxylate
CID 67032370
ethyl (5aS)-5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate
CID 140668624

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of ethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 178148862) is ethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for ethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for ethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is CC.CCOC(=O)c1nn(-c2cccc(Cl)c2)c2c1CC(CC#N)C2.
What is the InChIKey of ethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is BWXJSLPOGKYPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2.C2H6/c1-2-23-17(22)16-14-8-11(6-7-19)9-15(14)21(20-16)13-5-3-4-12(18)10-13;1-2/h3-5,10-11H,2,6,8-9H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
ethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 359.86 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 178148862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).