buta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate

C22H30F3N3O3 — CID 143307103

IUPACbuta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate
SMILESC/C=C\C.C=CC=C.CCO.COC(=O)c1cc(-c2ccn[nH]2)c(C(F)(F)F)cc1N
InChIInChI=1S/C12H10F3N3O2.C4H8.C4H6.C2H6O/c1-20-11(19)7-4-6(10-2-3-17-18-10)8(5-9(7)16)12(13,14)15;2*1-3-4-2;1-2-3/h2-5H,16H2,1H3,(H,17,18);3-4H,1-2H3;3-4H,1-2H2;3H,2H2,1H3/b;4-3-;;
InChIKeyGTIOJTRFNXEJKZ-MECAPONASA-N
MW441.49 g/mol
LogP5.40
Rot. Bonds3

About buta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate

buta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate (PubChem CID 143307103) has the molecular formula C22H30F3N3O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is buta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebuta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate
PubChem CID143307103
Molecular FormulaC22H30F3N3O3
Molecular Weight441.49 g/mol
Exact Mass441.22
IUPAC Namebuta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate
SMILESC/C=C\C.C=CC=C.CCO.COC(=O)c1cc(-c2ccn[nH]2)c(C(F)(F)F)cc1N
InChIInChI=1S/C12H10F3N3O2.C4H8.C4H6.C2H6O/c1-20-11(19)7-4-6(10-2-3-17-18-10)8(5-9(7)16)12(13,14)15;2*1-3-4-2;1-2-3/h2-5H,16H2,1H3,(H,17,18);3-4H,1-2H3;3-4H,1-2H2;3H,2H2,1H3/b;4-3-;;
InChIKeyGTIOJTRFNXEJKZ-MECAPONASA-N
XLogP5.40
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate?
The IUPAC name of buta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate (CID 143307103) is buta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for buta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for buta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate is C/C=C\C.C=CC=C.CCO.COC(=O)c1cc(-c2ccn[nH]2)c(C(F)(F)F)cc1N.
What is the InChIKey of buta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate?
The InChIKey is GTIOJTRFNXEJKZ-MECAPONASA-N. The full InChI is InChI=1S/C12H10F3N3O2.C4H8.C4H6.C2H6O/c1-20-11(19)7-4-6(10-2-3-17-18-10)8(5-9(7)16)12(13,14)15;2*1-3-4-2;1-2-3/h2-5H,16H2,1H3,(H,17,18);3-4H,1-2H3;3-4H,1-2H2;3H,2H2,1H3/b;4-3-;;.
What are the key properties of buta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate?
buta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate has a molecular weight of 441.49 g/mol, XLogP of 5.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 143307103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).