(2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate

C16H10ClF3N4O4 — CID 67855010

IUPAC(2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate
SMILESCOC(=O)COC(=O)C=Cc1c(C#N)cnn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H10ClF3N4O4/c1-27-14(26)8-28-13(25)3-2-12-9(5-21)6-23-24(12)15-11(17)4-10(7-22-15)16(18,19)20/h2-4,6-7H,8H2,1H3
InChIKeyJXZNFRNJBBDCBM-UHFFFAOYSA-N
MW414.73 g/mol
LogP2.54
Rot. Bonds5

About (2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate

(2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate (PubChem CID 67855010) has the molecular formula C16H10ClF3N4O4 and a molecular weight of 414.73 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate
PubChem CID67855010
Molecular FormulaC16H10ClF3N4O4
Molecular Weight414.73 g/mol
Exact Mass414.03
IUPAC Name(2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate
SMILESCOC(=O)COC(=O)C=Cc1c(C#N)cnn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H10ClF3N4O4/c1-27-14(26)8-28-13(25)3-2-12-9(5-21)6-23-24(12)15-11(17)4-10(7-22-15)16(18,19)20/h2-4,6-7H,8H2,1H3
InChIKeyJXZNFRNJBBDCBM-UHFFFAOYSA-N
XLogP2.54
TPSA107.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.73
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate (CID 67855010) is (2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate is COC(=O)COC(=O)C=Cc1c(C#N)cnn1-c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate?
The InChIKey is JXZNFRNJBBDCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N4O4/c1-27-14(26)8-28-13(25)3-2-12-9(5-21)6-23-24(12)15-11(17)4-10(7-22-15)16(18,19)20/h2-4,6-7H,8H2,1H3.
What are the key properties of (2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate?
(2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate has a molecular weight of 414.73 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate is sourced from PubChem (CID 67855010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).