acetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene

C27H38Cl2F3N3O3 — CID 143045910

IUPACacetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene
SMILESC#C.C=CC.CC=C(C)C.CCOC(=O)c1nn(-c2ccccc2Cl)cc1OCCNCC(F)(F)F.CCl
InChIInChI=1S/C16H17ClF3N3O3.C5H10.C3H6.C2H2.CH3Cl/c1-2-25-15(24)14-13(26-8-7-21-10-16(18,19)20)9-23(22-14)12-6-4-3-5-11(12)17;1-4-5(2)3;1-3-2;2*1-2/h3-6,9,21H,2,7-8,10H2,1H3;4H,1-3H3;3H,1H2,2H3;1-2H;1H3
InChIKeyLTNYLNIFVDXGOK-UHFFFAOYSA-N
MW580.52 g/mol
LogP7.50
Rot. Bonds8

About acetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene

acetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene (PubChem CID 143045910) has the molecular formula C27H38Cl2F3N3O3 and a molecular weight of 580.52 g/mol. Its IUPAC name is acetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene.

Molecular Properties

Compound Nameacetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene
PubChem CID143045910
Molecular FormulaC27H38Cl2F3N3O3
Molecular Weight580.52 g/mol
Exact Mass579.22
IUPAC Nameacetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene
SMILESC#C.C=CC.CC=C(C)C.CCOC(=O)c1nn(-c2ccccc2Cl)cc1OCCNCC(F)(F)F.CCl
InChIInChI=1S/C16H17ClF3N3O3.C5H10.C3H6.C2H2.CH3Cl/c1-2-25-15(24)14-13(26-8-7-21-10-16(18,19)20)9-23(22-14)12-6-4-3-5-11(12)17;1-4-5(2)3;1-3-2;2*1-2/h3-6,9,21H,2,7-8,10H2,1H3;4H,1-3H3;3H,1H2,2H3;1-2H;1H3
InChIKeyLTNYLNIFVDXGOK-UHFFFAOYSA-N
XLogP7.50
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.52
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate
CID 143045911
ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519498
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189
ethyl 8-chloroimidazo[1,5-a]pyridine-1-carboxylate
CID 155920993
(E)-2-chlorobut-2-ene;ethyl 2-but-3-en-2-yl-1-(2-chlorophenyl)-5-(2-oxoethyl)imidazole-4-carboxylate
CID 142954998
ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate
CID 107346828
ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753328
ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate
CID 16874318
ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate
CID 155291590
ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 59240163
ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 28811433
ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate
CID 18579776

Frequently Asked Questions

What is the IUPAC name of acetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene?
The IUPAC name of acetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene (CID 143045910) is acetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene.
What is the SMILES notation for acetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene?
The canonical SMILES for acetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene is C#C.C=CC.CC=C(C)C.CCOC(=O)c1nn(-c2ccccc2Cl)cc1OCCNCC(F)(F)F.CCl.
What is the InChIKey of acetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene?
The InChIKey is LTNYLNIFVDXGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O3.C5H10.C3H6.C2H2.CH3Cl/c1-2-25-15(24)14-13(26-8-7-21-10-16(18,19)20)9-23(22-14)12-6-4-3-5-11(12)17;1-4-5(2)3;1-3-2;2*1-2/h3-6,9,21H,2,7-8,10H2,1H3;4H,1-3H3;3H,1H2,2H3;1-2H;1H3.
What are the key properties of acetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene?
acetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene has a molecular weight of 580.52 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;chloromethane;ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate;2-methylbut-2-ene;prop-1-ene is sourced from PubChem (CID 143045910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).