ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate

C17H16Cl2N2O2 — CID 153388169

IUPACethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C17H16Cl2N2O2/c1-2-23-16(22)7-11-3-4-12-9-20-21(17(11)12)10-13-5-6-14(18)8-15(13)19/h5-9H,2-4,10H2,1H3/b11-7+
InChIKeyJNTXYORWHCTHOX-YRNVUSSQSA-N
MW351.23 g/mol
LogP4.13
Rot. Bonds4

About ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate

ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate (PubChem CID 153388169) has the molecular formula C17H16Cl2N2O2 and a molecular weight of 351.23 g/mol. Its IUPAC name is ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate
PubChem CID153388169
Molecular FormulaC17H16Cl2N2O2
Molecular Weight351.23 g/mol
Exact Mass350.06
IUPAC Nameethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C17H16Cl2N2O2/c1-2-23-16(22)7-11-3-4-12-9-20-21(17(11)12)10-13-5-6-14(18)8-15(13)19/h5-9H,2-4,10H2,1H3/b11-7+
InChIKeyJNTXYORWHCTHOX-YRNVUSSQSA-N
XLogP4.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate (CID 153388169) is ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate is CCOC(=O)/C=C1\CCc2cnn(Cc3ccc(Cl)cc3Cl)c21.
What is the InChIKey of ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate?
The InChIKey is JNTXYORWHCTHOX-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2/c1-2-23-16(22)7-11-3-4-12-9-20-21(17(11)12)10-13-5-6-14(18)8-15(13)19/h5-9H,2-4,10H2,1H3/b11-7+.
What are the key properties of ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate?
ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate has a molecular weight of 351.23 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate is sourced from PubChem (CID 153388169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).