methyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate

C24H16F3N5O3 — CID 91588993

IUPACmethyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(C#CC/N=N/c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C24H16F3N5O3/c1-15-20(7-4-12-29-31-18-10-8-16(14-28)9-11-18)30-21(23(34)35-2)22(33)32(15)19-6-3-5-17(13-19)24(25,26)27/h3,5-6,8-11,13H,12H2,1-2H3/b31-29+
InChIKeyCZKSQWVLAYXCSQ-OWWNRXNESA-N
MW479.42 g/mol
LogP4.35
Rot. Bonds4

About methyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate

methyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate (PubChem CID 91588993) has the molecular formula C24H16F3N5O3 and a molecular weight of 479.42 g/mol. Its IUPAC name is methyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate
PubChem CID91588993
Molecular FormulaC24H16F3N5O3
Molecular Weight479.42 g/mol
Exact Mass479.12
IUPAC Namemethyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(C#CC/N=N/c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C24H16F3N5O3/c1-15-20(7-4-12-29-31-18-10-8-16(14-28)9-11-18)30-21(23(34)35-2)22(33)32(15)19-6-3-5-17(13-19)24(25,26)27/h3,5-6,8-11,13H,12H2,1-2H3/b31-29+
InChIKeyCZKSQWVLAYXCSQ-OWWNRXNESA-N
XLogP4.35
TPSA109.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-ethyl-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 24890141
6-bromo-N,5-dimethyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 66738659
6-[2-(5-cyano-2-pyridinyl)pyrazol-3-yl]-N,5-dimethyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 24890487
3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide
CID 144521680
4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile
CID 90197137
3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid
CID 174669927
5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide acetate
CID 67092689
5-(4-cyanophenyl)-4-[5-ethyl-2-methyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide
CID 150450846
5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 118612300
5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 58218044
ethyl 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylate
CID 121393702
5-(4-cyanophenyl)sulfinyl-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11847742

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate (CID 91588993) is methyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate is COC(=O)c1nc(C#CC/N=N/c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of methyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate?
The InChIKey is CZKSQWVLAYXCSQ-OWWNRXNESA-N. The full InChI is InChI=1S/C24H16F3N5O3/c1-15-20(7-4-12-29-31-18-10-8-16(14-28)9-11-18)30-21(23(34)35-2)22(33)32(15)19-6-3-5-17(13-19)24(25,26)27/h3,5-6,8-11,13H,12H2,1-2H3/b31-29+.
What are the key properties of methyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate?
methyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate has a molecular weight of 479.42 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate is sourced from PubChem (CID 91588993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).