ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate

C14H11Cl3N4O2 — CID 13281455

IUPACethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate
SMILESCCOC(=O)CNc1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H11Cl3N4O2/c1-2-23-11(22)7-19-14-8(5-18)6-20-21(14)10-4-3-9(15)12(16)13(10)17/h3-4,6,19H,2,7H2,1H3
InChIKeyPRIZGFKRXJTSMF-UHFFFAOYSA-N
MW373.63 g/mol
LogP3.68
Rot. Bonds5

About ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate

ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate (PubChem CID 13281455) has the molecular formula C14H11Cl3N4O2 and a molecular weight of 373.63 g/mol. Its IUPAC name is ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate
PubChem CID13281455
Molecular FormulaC14H11Cl3N4O2
Molecular Weight373.63 g/mol
Exact Mass371.99
IUPAC Nameethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate
SMILESCCOC(=O)CNc1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H11Cl3N4O2/c1-2-23-11(22)7-19-14-8(5-18)6-20-21(14)10-4-3-9(15)12(16)13(10)17/h3-4,6,19H,2,7H2,1H3
InChIKeyPRIZGFKRXJTSMF-UHFFFAOYSA-N
XLogP3.68
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.63
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate?
The IUPAC name of ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate (CID 13281455) is ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate is CCOC(=O)CNc1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate?
The InChIKey is PRIZGFKRXJTSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N4O2/c1-2-23-11(22)7-19-14-8(5-18)6-20-21(14)10-4-3-9(15)12(16)13(10)17/h3-4,6,19H,2,7H2,1H3.
What are the key properties of ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate?
ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate has a molecular weight of 373.63 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate is sourced from PubChem (CID 13281455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).